lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production by luciferase reporter gene assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production by luciferase reporter gene assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing APP Swedish mutant assessed as inhibition of amyloid beta 42 production by luciferase reporter gene assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells co-overexpressing NotchdeltaE assessed as inhibition of notch cleavage by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): COc1cccc(COc2cc(N)[nH]c3nc(-c4ccc(F)cc4)c(-c4ccncc4)c2-3)c1
InChIKey: GGUFDSKGQOZGOY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 at 5 uM
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.48, ALogP 5.55, HBA 5, HBD 2, PSA 86.05, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CSCC1C(=O)S2
InChIKey: YWYGZHSCIJXNMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-processing activity of HIV-1 integrase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 265.36, ALogP 2.14, HBA 4, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): FC(F)(F)c1ccc(NCCc2c[nH]cn2)nc1
InChIKey: LUHMGMZOMQGWDC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 256.23, ALogP 2.48, HBA 3, HBD 2, PSA 53.6, QED 0.88
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)C(O)CP(=O)(O)O)cc1
InChIKey: BGPIKLDZOZBUEW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.46, ALogP 3.39, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: QXHNYZQKWOKULQ-QPGFMSSHSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falciparum.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 705.65, ALogP 1.57, HBA 8, HBD 6, PSA 201.84, QED 0.13
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(O)c2cccc(O)c2n1
InChIKey: BYIBEZIVVZSAAH-AREMUKBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.67, ALogP 5.68, HBA 5, HBD 4, PSA 118.55, QED 0.17
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2cccc(O)c2n1
InChIKey: LHGMJXVEQYMJQE-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 514.67, ALogP 5.97, HBA 4, HBD 3, PSA 98.32, QED 0.19
Compound (SMILES): COC(=O)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: UGHLKQNIUZUTIT-IRDVNMAFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration required to inhibit human serine protease enzyme thrombin (FIIa) by 50%
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.15
Compound (SMILES): c1ccc(NCCc2c[nH]cn2)nc1
InChIKey: AZCQYHWUPMGQGF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 188.23, ALogP 1.46, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): c1ccc(-n2nnnc2NCCc2c[nH]cn2)cc1
InChIKey: ICSRLMNJSRCVIA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki ~ 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 255.29, ALogP 1.04, HBA 6, HBD 2, PSA 84.31, QED 0.71
Compound (SMILES): CC1NC(CO)(CNC(=O)CNC(=O)OCc2ccccc2)C(O)C(O)C1O
InChIKey: YDNAGMLOLXKHMZ-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine kidney
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.43, ALogP -2.17, HBA 8, HBD 7, PSA 160.38, QED 0.27
Compound (SMILES): CC1NC(CO)(CNC(=O)CN)C(O)C(O)C1O
InChIKey: VXXSTHJKVGNUFG-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-Fucosidase obtained from Bovine kidney
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 263.29, ALogP -4.13, HBA 7, HBD 7, PSA 148.07, QED 0.27
Compound (SMILES): CCC1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)[C@H]12
InChIKey: CFTZYHVOOMVXFF-JOQGKIAXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory concentration against hepatitis C virus NS3/4A protease on 2 hr pre-incubation in chromogenic assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 716.81, ALogP -1.61, HBA 10, HBD 6, PSA 265.76, QED 0.1
Compound (SMILES): Nc1cccc(SCc2ccc(OCCCCCCCCc3ccc(C(F)(F)F)cc3)c(/C=C/C(=O)O)n2)c1
InChIKey: HUJKFQNHUISVON-FBMGVBCBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 558.67, ALogP 8.03, HBA 5, HBD 2, PSA 85.44, QED 0.08
Compound (SMILES): CCCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: IZKMDIXJFSCFAU-HSBNLIEZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 301.39, ALogP 3.79, HBA 4, HBD 2, PSA 70.5, QED 0.32
Compound (SMILES): Clc1cc(NCCc2c[nH]cn2)ccn1
InChIKey: QLGOKEZXJJBXJV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 222.68, ALogP 2.11, HBA 3, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCP(=O)(O)O)cc1
InChIKey: AAEVPRISMKXZKU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 355.46, ALogP 4.42, HBA 2, HBD 3, PSA 83.55, QED 0.36
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(Cc3ccc(I)cc3)CC2)CC1
InChIKey: PJNAHFJXUCOBEV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards C-C chemokine receptor type 5
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 531.48, ALogP 4.72, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)c1cnc2ccccc2c1
InChIKey: FHSZJVQHKYABCK-GDLZYMKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.67, ALogP 5.97, HBA 4, HBD 3, PSA 98.32, QED 0.19
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)c1cnc2ccccc2c1
InChIKey: ZNOZFOOJNXRTTB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 604.8, ALogP 7.85, HBA 4, HBD 2, PSA 87.32, QED 0.11
Compound (SMILES): CC[C@H]1CN(c2ccc(-c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)cn2)CCN1
InChIKey: YTOUFEQLXOWLSL-KRWDZBQOSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zeta-chain (TCR) associated protein kinase 70 kDa phosphorylation of polyGly-Tyr.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.54, ALogP 3.5, HBA 9, HBD 2, PSA 93.66, QED 0.53
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(N4CCN[C@H](C)C4)nc3)n2)cc(OC)c1OC
InChIKey: GIOJCQJQBGTVBI-OAHLLOKOSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zeta-chain (TCR) associated protein kinase 70 kDa phosphorylation of polyGly-Tyr.
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.52, ALogP 3.11, HBA 9, HBD 2, PSA 93.66, QED 0.58
Compound (SMILES): CCCCOc1ccc(-n2ccnc2)cc1
InChIKey: QJWFZZZHWWOBNM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 6.998 nM (pChEMBL 8.149999618530273)
Descriptors: MW 216.28, ALogP 3.05, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): c1ccc(COc2ccc(-n3ccnc3)cc2)nc1
InChIKey: IMJROXJEYNKELD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 251.29, ALogP 2.85, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2ccccc2n1
InChIKey: JNOXPIAWIXTUAU-GDLZYMKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): c1ccc2sc(NCCc3c[nH]cn3)nc2c1
InChIKey: CMRUWLLBGWHPSZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 244.32, ALogP 2.67, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
InChIKey: DVRATNSLOSMOJB-AREMUKBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.07, ALogP 6.37, HBA 2, HBD 2, PSA 65.2, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1)c1ccccc1
InChIKey: WYYRQHJMSINZND-XHCCPWGMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 462.55, ALogP 4.93, HBA 3, HBD 3, PSA 86.88, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): Cc1cccc(O)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(S(C)(=O)=O)cc3)[C@@H](C)C2)CC1
InChIKey: DCQTZTFWQIEXHS-VXKWHMMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards C-C chemokine receptor type 5
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.7, ALogP 3.87, HBA 6, HBD 1, PSA 81.16, QED 0.65
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(F)cc1F
InChIKey: HEYIRSBCGIUTHR-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 474.3, ALogP 5.07, HBA 2, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): N#CCc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: KYIKZKNHZQMKQJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 241.29, ALogP 2.49, HBA 3, HBD 1, PSA 61.7, QED 0.79
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(CNc3ccc(NC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)nc3)c1O2
InChIKey: FCTMSGFPVQKWCL-YGRUTGNNSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 647.73, ALogP 6.46, HBA 10, HBD 4, PSA 165.54, QED 0.14
Compound (SMILES): COc1cc(C(=O)O)c(Oc2c(CNc3ccc(CNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)c(O)cc(C)c2C(=O)O)c(O)c1C
InChIKey: ZXQOQXWMEFBDEV-ZIXYTPEYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 678.78, ALogP 6.62, HBA 9, HBD 6, PSA 183.88, QED 0.11
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(I)cc3)[C@@H](C)C2)CC1
InChIKey: RYUYDSMTRQCJHP-VXKWHMMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards C-C chemokine receptor type 5
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 545.51, ALogP 5.28, HBA 3, HBD 0, PSA 26.79, QED 0.49
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: ZCLCUGHPNSTPGZ-HXUWFJFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against CCK A receptor in pancreatic acinar cell
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 429.56, ALogP 4.34, HBA 3, HBD 3, PSA 102.5, QED 0.39
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(Cc3ccc(I)cc3)[C@@H](C)C2)CC1
InChIKey: LEFAKKLOKFYYJX-QFIPXVFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards C-C chemokine receptor type 5
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.51, ALogP 5.11, HBA 3, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(N4CCN[C@@H](C)C4)nc3)n2)cc(OC)c1OC
InChIKey: GIOJCQJQBGTVBI-HNNXBMFYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zeta-chain (TCR) associated protein kinase 70 kDa phosphorylation of polyGly-Tyr.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.52, ALogP 3.11, HBA 9, HBD 2, PSA 93.66, QED 0.58
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(N4CCNC(C)C4)nc3)n2)cc(OC)c1OC
InChIKey: GIOJCQJQBGTVBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zeta-chain (TCR) associated protein kinase 70 kDa phosphorylation of polyGly-Tyr.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.52, ALogP 3.11, HBA 9, HBD 2, PSA 93.66, QED 0.58
Compound (SMILES): CCCCCCOc1ccc(-n2ccnc2)cn1
InChIKey: DCDHWTNKKCKJLQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 245.33, ALogP 3.23, HBA 4, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cccc2ccccc12
InChIKey: YPCMAANEQQZGBR-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against Cholecystokinin type A receptor in pancreatic acinar cell
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 440.58, ALogP 5.01, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): OC1(c2ccccc2)CCN(CCCc2ccccc2)CC1
InChIKey: ZZUJERGWKSXINO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for its binding affinity towards Sigma opioid receptor in guinea pig brain membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 295.43, ALogP 3.6, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CCP(=O)(O)O)cc1
InChIKey: XDSPSYJWGHPIAZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 385.49, ALogP 3.78, HBA 3, HBD 4, PSA 103.78, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)COP(=O)(O)O)cc1
InChIKey: JBPVYJJIRRUCJU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 357.43, ALogP 3.96, HBA 3, HBD 3, PSA 92.78, QED 0.37
Compound (SMILES): COc1cccc(N2CCC(CNCC3COc4ccccc4O3)CC2)c1
InChIKey: DUTPDVWPQWRHMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to the dopamine receptor D2L in rat brain membranes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 1, PSA 42.96, QED 0.85
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: MWQRRJIWTQYSPY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 419.4, ALogP 6.66, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): OC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: HWMXPWIBCCSOSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 415.54, ALogP 3.75, HBA 5, HBD 2, PSA 69.97, QED 0.48
Compound (SMILES): CN(CC(C)(C)C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: HGZLPEHBCUIZNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.62, ALogP 3.49, HBA 6, HBD 2, PSA 73.21, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c1ccc(O)cc1
InChIKey: RBPUOJLMVIWULQ-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P01130
Assay: Concentration at which one-half of the maximum Low density lipoprotein receptor is upregulated in HepG2 cells
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.49, ALogP 5.25, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): CCCc1nc(C(C)C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HSFLACXCXSAPBI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.51, ALogP 4.55, HBA 6, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc2ccccc12
InChIKey: MCPJCWHKKOHUCO-SSEXGKCCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.68, ALogP 6.87, HBA 2, HBD 2, PSA 65.2, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C(c3ccccc3)n3ccnc3)c3ccccc32)cc1
InChIKey: XORQZPXHOQCAFD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human Cytochrome P450 19A1
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.53, ALogP 5.02, HBA 5, HBD 0, PSA 56.89, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1)c1ccccc1
InChIKey: WYYRQHJMSINZND-UZTOHYMASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 462.55, ALogP 4.93, HBA 3, HBD 3, PSA 86.88, QED 0.32
Compound (SMILES): C[C@H]1CN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1[C@@H](C)c1ccc(I)cc1
InChIKey: QCDDKNCWCRNPEP-OALUTQOASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 580.94, ALogP 5.29, HBA 4, HBD 1, PSA 52.81, QED 0.39
Compound (SMILES): O=c1[nH]c2[nH]cnc2c(=O)n1Cc1cccc(Cl)c1
InChIKey: GTQFFNFCPDJIEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 276.68, ALogP 1.11, HBA 4, HBD 2, PSA 83.54, QED 0.74
Compound (SMILES): O=c1[nH]c2[nH]cnc2c(=O)n1Cc1ccccc1
InChIKey: PCBFNMPKPKBIAA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.24, ALogP 0.46, HBA 4, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(NCCc2c[nH]cn2)nc1
InChIKey: SHUOJQMXDFQLNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Rat Histamine H3 receptor antagonism determined by [K+] - evoked depolarization-induced release of [3H]histamine from rat cerebral cortex synaptosomes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 233.23, ALogP 1.37, HBA 5, HBD 2, PSA 96.74, QED 0.6
Compound (SMILES): c1ccc(CCNc2nc3ccccc3s2)nc1
InChIKey: WXIIWOUZWOBFHD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki ~ 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 255.35, ALogP 3.35, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(CCOc2ccc(-n3ccnc3)cc2)CC1
InChIKey: GGPFRXPJXXCZQB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.42, ALogP 2.03, HBA 6, HBD 0, PSA 59.83, QED 0.8
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccccc2[nH]1
InChIKey: CUHBJSYSJYOUJS-NDEPHWFRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 486.66, ALogP 6.2, HBA 2, HBD 3, PSA 80.99, QED 0.2
Compound (SMILES): Cn1cnc(CCNc2ccc([N+](=O)[O-])cn2)c1
InChIKey: NPVIPGVHTFQRCW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki ~ 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 247.26, ALogP 1.38, HBA 6, HBD 1, PSA 85.88, QED 0.64
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GYKPTNGWAOXEJF-SANMLTNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 516.51, ALogP 7.02, HBA 2, HBD 2, PSA 65.2, QED 0.24
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GYKPTNGWAOXEJF-AREMUKBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 516.51, ALogP 7.02, HBA 2, HBD 2, PSA 65.2, QED 0.24
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C(C)C)c12
InChIKey: JFEDJHKUIRJMDH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 447.45, ALogP 7.7, HBA 4, HBD 0, PSA 33.95, QED 0.34
Compound (SMILES): CCCCC1=NC2(CCC(c3ccccc3)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RDEUFLVHGARXDY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 494.64, ALogP 7.08, HBA 3, HBD 1, PSA 69.97, QED 0.36
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccccc3)n(C)nc12
InChIKey: RXYPEFBDARNINZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 322.46, ALogP 4.57, HBA 4, HBD 0, PSA 33.95, QED 0.67
Compound (SMILES): CCCCN(CCc1ccc(OC)cc1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: ORJVKQQOAKHYRL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.47, ALogP 7.11, HBA 5, HBD 0, PSA 43.18, QED 0.25
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCN
InChIKey: DMWBCGUKIPQQNO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.67, ALogP 4.23, HBA 4, HBD 2, PSA 58.52, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCc2c[nH]cn2)nc1
InChIKey: RUWLKRMCVYYUQQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 247.26, ALogP 1.76, HBA 5, HBD 2, PSA 96.74, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(SCCc2c[nH]cn2)nc1
InChIKey: BGSRSMTXDSZDMZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 250.28, ALogP 2.05, HBA 5, HBD 1, PSA 84.71, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(SCc2c[nH]cn2)nc1
InChIKey: AYCCHKHRXVVMGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki ~ 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 236.26, ALogP 2.01, HBA 5, HBD 1, PSA 84.71, QED 0.5
Compound (SMILES): c1ccc(SCCc2c[nH]cn2)nc1
InChIKey: GXHNUDOFXIPBLR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 205.29, ALogP 2.14, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): COc1cccc(CNc2ccc(CNC(=O)CO[C@@H]3C[C@H](C)CC[C@H]3C(C)C)cc2)c1Oc1ncccc1C(=O)O
InChIKey: ADQJHBBBDIQCIK-GNPWNAQMSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 575.71, ALogP 6.29, HBA 7, HBD 3, PSA 119.01, QED 0.22
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cc([N+](=O)[O-])ccc2Oc2cc(Oc3ccccc3)ccc2C(=O)O)cc1
InChIKey: XCFSYVVFVVLRBA-NELYLQANSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 681.79, ALogP 8.58, HBA 8, HBD 3, PSA 149.26, QED 0.08
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2ncccc2c1
InChIKey: ZDKLZEOKUOGIJA-GDLZYMKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cnc2ccccc2c1
InChIKey: LVIZXRRZYVZZEN-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against Cholecystokinin type A receptor in pancreatic acinar cell
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 441.57, ALogP 4.41, HBA 4, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): CN(C)CCCOc1ccc(-n2ccnc2)cc1
InChIKey: QEYKJWXDJGDHTK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 245.33, ALogP 2.2, HBA 4, HBD 0, PSA 30.29, QED 0.73
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): CN(C)CCCCCCOc1ccc(-n2ccnc2)cc1
InChIKey: FIFQJYUSSPRJIZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of cytochrome P450 1A2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.41, ALogP 3.37, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): CCCc1nc(C(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XHOWFCWWVKXYFG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 432.48, ALogP 3.48, HBA 7, HBD 3, PSA 129.81, QED 0.39
Compound (SMILES): CCCc1nc(CO)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WRNMBIWGZCGICC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 418.46, ALogP 2.92, HBA 7, HBD 3, PSA 129.81, QED 0.4
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3)n(C)nc12
InChIKey: RZYYKIAFLNXLER-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 356.9, ALogP 5.22, HBA 4, HBD 0, PSA 33.95, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(CC[C@H](N)C[C@@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-OALUTQOASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: LCWWOMJWYGNKJF-IARZGTGTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TNF-alpha converting enzyme(pTACE).
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 772.74, ALogP 3.39, HBA 8, HBD 6, PSA 178.2, QED 0.14
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: QMTWRDGSYLQRRX-IARZGTGTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TNF-alpha converting enzyme(pTACE).
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: DQLDJYJWPVFOFC-REUBFRLUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TNF-alpha converting enzyme(pTACE).
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): S=C(NCCCn1ccnc1)NC1CCCCC1
InChIKey: WIIHBWBHMLCVSF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 266.41, ALogP 2.07, HBA 3, HBD 2, PSA 41.88, QED 0.63
Compound (SMILES): CCn1c(C(c2ccc(F)cc2)n2ccnc2)c(C)c2cc(Br)ccc21
InChIKey: AGDFPJBCGAJMIS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human Cytochrome P450 19A1
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 412.31, ALogP 5.71, HBA 3, HBD 0, PSA 22.75, QED 0.42
Compound (SMILES): CCn1cc(C(c2ccc(F)cc2)n2ccnc2)c2ccccc21
InChIKey: RHABPMUKMVYRLG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human Cytochrome P450 19A1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 319.38, ALogP 4.63, HBA 3, HBD 0, PSA 22.75, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CC(O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(N2CC(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIKey: NALDWZBDPNWKEG-CFLQYTFWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 433.51, ALogP 3.53, HBA 6, HBD 2, PSA 122.01, QED 0.47
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3c(C)cc(C)cc3C)n(C)nc12
InChIKey: ROKJGMJNEJPMPR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 392.59, ALogP 6.28, HBA 4, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(Oc2ccc(C(=O)O)cn2)ccc1[N+](=O)[O-]
InChIKey: AFGUCCYQYABXDZ-FYINFDKHSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 471.51, ALogP 4.9, HBA 7, HBD 2, PSA 140.89, QED 0.39
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccccc2[nH]1
InChIKey: CUHBJSYSJYOUJS-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreatic membranes.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 486.66, ALogP 6.2, HBA 2, HBD 3, PSA 80.99, QED 0.2
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(C)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIKey: GFZIHBNQPGWJPQ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 273.75, ALogP 1.81, HBA 4, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1nc(-c2ccccc2)c[nH]1
InChIKey: XPTGPWQMRAYLGF-XZOYJPPVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 563.61, ALogP 2.67, HBA 7, HBD 5, PSA 179.58, QED 0.2
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CCC)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: UVAZRAAUMKLNAN-INJCWPFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: In vitro binding affinity against cyclophilin A by ELISA
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1246.69
Compound (SMILES): CCCCC1=NC2(CCN(C(=O)C(N)C(C)CC)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PNKULEYXNOVYIS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 532.69, ALogP 4.72, HBA 5, HBD 2, PSA 116.3, QED 0.46
Compound (SMILES): CCCCC1=NC2(CCN(C(=O)C(N)CCCN=C(N)N)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZRTZOFLISQZDAV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 575.71, ALogP 2.72, HBA 6, HBD 4, PSA 180.7, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccccc1
InChIKey: UAEKGLDRKWKCRJ-NSVAZKTRSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falciparum.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 611.54, ALogP 3.37, HBA 6, HBD 4, PSA 129.65, QED 0.22
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOCc2ccccc2)c1
InChIKey: XKTCCADJZOHYNA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 563.68, ALogP 5.97, HBA 8, HBD 1, PSA 108.87, QED 0.21
Compound (SMILES): CCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: XPTGULXVJOXTHC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 377.32, ALogP 5.49, HBA 4, HBD 0, PSA 33.95, QED 0.59
Compound (SMILES): COc1cccc(CNc2ccc(CNC(=O)CO[C@@H]3C[C@H](C)CC[C@H]3C(C)C)cc2)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: GJXBUWWIZSSAMP-YETRJBRWSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 619.72, ALogP 6.8, HBA 8, HBD 3, PSA 149.26, QED 0.13
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(N2CCCC2C(=O)O)ccc1[N+](=O)[O-]
InChIKey: VQJLJGFMNFFKDI-RPOHHAMGSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Plasminogen Activator Inhibitor-1 (PAI-1) activity was determined by inhibition of Urokinase-type plasminogen activator using primary assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 447.53, ALogP 4.06, HBA 6, HBD 2, PSA 122.01, QED 0.45
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCS(=O)(=O)O)cc1
InChIKey: ATISRFOLHJLTMH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.54, ALogP 4.13, HBA 3, HBD 2, PSA 80.39, QED 0.41
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CC(=O)O)cc1
InChIKey: UDEAYIGFOWYIGY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 305.46, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.57