lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2ccc(F)c(F)c2)cc1
InChIKey: NUWWHYSJFNQYIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 391.42, ALogP 3.81, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2ccc(F)cc2)cc1
InChIKey: YUYGIQKCRIEWAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 373.43, ALogP 3.67, HBA 6, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): CC(C)NCC(O)COC(C)C.O=C(O)C(=O)O
InChIKey: YUGKTPYNSIMDPT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 175.27, ALogP 0.77, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(C)C1
InChIKey: WPZZZTYBCXELII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.82, ALogP 2.82, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CCCCCC[C@@H](C)OC(=O)CC(=O)CBr
InChIKey: XYVHUTVZCCRZPW-SNVBAGLBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Compound was tested for inhibitory potency against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.2, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): C=Cc1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2n1
InChIKey: NDKYEPMSJMCRHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.48, ALogP 4.17, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CCOC(=O)CC(CCc1cccc(C(=N)N)c1)c1ccc(C(=N)N)cc1
InChIKey: IVWHZXFNFUVNTJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 3433 nM (pChEMBL 5.460000038146973)
Descriptors: MW 366.47, ALogP 2.92, HBA 4, HBD 4, PSA 126.04, QED 0.31
Compound (SMILES): CC(C)c1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2n1
InChIKey: UTRQPUXKRUOGHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.53, ALogP 4.65, HBA 6, HBD 0, PSA 64.33, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc(N)ccc23)cc1
InChIKey: WKICNJHLMCLEFW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.48, ALogP 4.76, HBA 7, HBD 2, PSA 116.92, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1Br)CCCC2
InChIKey: YPFKFJNLCPXDDR-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of Calf intestinal adenosine deaminase (ADA).
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 433.31, ALogP 2.95, HBA 6, HBD 3, PSA 99.74, QED 0.69
Compound (SMILES): CCCN(c1ccc2c(c1)oc1c(-c3ccc(OC)cc3)c(C(=O)O)c(=O)n(Cc3ccccc3OC)c12)S(C)(=O)=O
InChIKey: ZOROKKMHSMAWKA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 590.65, ALogP 5.35, HBA 8, HBD 1, PSA 128.28, QED 0.23
Compound (SMILES): CCN(c1ccc2c(c1)oc1c(-c3ccc(OC)cc3)c(C(=O)O)c(=O)n(Cc3ccccc3OC)c12)S(C)(=O)=O
InChIKey: XERXKSBDJRNRHE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 576.63, ALogP 4.96, HBA 8, HBD 1, PSA 128.28, QED 0.26
Compound (SMILES): C[n+]1cccc(C(=O)[O-])c1
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 137.14, ALogP -1.13, HBA 2, HBD 0, PSA 44.01, QED 0.46
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C)CC1
InChIKey: RHWKJQQJTNLZOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 326.82, ALogP 2.82, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: DNQSBNFCLWHHHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.38, ALogP 2.07, HBA 6, HBD 2, PSA 109.98, QED 0.7
Compound (SMILES): CCCCCCCC/C=C\CCCCOC(=O)CC(=O)CBr
InChIKey: YMKIERTYDNQXGN-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Compound was tested for inhibitory potency against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 375.35, ALogP 5.36, HBA 3, HBD 0, PSA 43.37, QED 0.13
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)CBr
InChIKey: DQNARYFGPRHNDP-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Compound was tested for inhibitory potency against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 359.39, ALogP 6.99, HBA 1, HBD 0, PSA 17.07, QED 0.16
Compound (SMILES): CCOC(=O)CC(CCc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: WMUAWLXKXOZNPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 324.42, ALogP 3.64, HBA 3, HBD 2, PSA 76.17, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc(NS(C)(=O)=O)ccc23)cc1
InChIKey: SSFYFPFPUBLPRC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 548.57, ALogP 4.55, HBA 8, HBD 2, PSA 137.07, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)sc3nncn23)cc1
InChIKey: VPLQJLKBIZSQAV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.44, ALogP 3.53, HBA 6, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2ccccc2)cc1
InChIKey: KFYRACZHGALBMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.44, ALogP 3.53, HBA 6, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): COC(=O)CC(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccc(C(=N)N)c1
InChIKey: GKIMFPDOQSVZBN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 465.58, ALogP 4.05, HBA 5, HBD 3, PSA 122.34, QED 0.24
Compound (SMILES): COC(=O)CC(CCc1ccc(NS(C)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: JRVSMBQXSSFFJC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of thrombin
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.5, ALogP 2.62, HBA 5, HBD 3, PSA 122.34, QED 0.34
Compound (SMILES): C/C(CCc1ccccc1)=N/OCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIKey: SBLTWKDRIWHLQO-YEBWQKSTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 292.42, ALogP 2.76, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): CCC/C(C)=N\OCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: QEXALABYAUWMSM-ALUHPYBCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 216.32, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCC)c1=O
InChIKey: QXHRGKKEMOXVOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 318.42, ALogP 2.75, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3c(OC)cccc3OC)c3c2oc2ccccc23)cc1
InChIKey: WMXVSTMAUHITMH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.49, ALogP 5.19, HBA 7, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): CCOc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccc(OC)cc2)c2oc3ccccc3c21
InChIKey: WPRKCOQUOSJKQM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.49, ALogP 5.57, HBA 6, HBD 1, PSA 90.9, QED 0.34
Compound (SMILES): CCc1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2n1
InChIKey: NURGVZYLZIHTFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.5, ALogP 4.09, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc([N+](=O)[O-])ccc23)cc1
InChIKey: SBACFWNGSKLATN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.46, ALogP 5.09, HBA 8, HBD 1, PSA 134.04, QED 0.24
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3cc(OC)c(OC)cc3OC)c3c2oc2ccccc23)cc1
InChIKey: DLVQEMRYIKUKBL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.52, ALogP 5.2, HBA 8, HBD 1, PSA 109.36, QED 0.3
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3C(C)C)c3c2oc2ccccc23)cc1
InChIKey: XXMCFORHMPVCJI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 467.52, ALogP 6.29, HBA 5, HBD 1, PSA 81.67, QED 0.32
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3cccc(OC)c3)c3c2oc2ccccc23)cc1
InChIKey: RIFFDSDMNOJHIT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.47, ALogP 5.18, HBA 6, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CCCCCC[C@@H](C)OC(=O)CC(=O)CCl
InChIKey: HUHIEWBFVDURRY-SNVBAGLBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Compound was tested for inhibitory potency against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 248.75, ALogP 3.09, HBA 3, HBD 0, PSA 43.37, QED 0.27
Compound (SMILES): CC(C)NCC(O)COC(=O)C1CCCCC1
InChIKey: FOFMTYHAMPVSAQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 243.35, ALogP 1.47, HBA 4, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC)cc3O)nc2n(CCC)c1=O
InChIKey: RQAXETYXJICKOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 358.4, ALogP 2.09, HBA 7, HBD 2, PSA 102.14, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(CC3CCCCC3)[nH]c2n(CCC)c1=O
InChIKey: RQIMFOZIUJUKKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 332.45, ALogP 2.83, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): CC(C)(C)NCC(O)COC(=O)C1CCCCC1
InChIKey: MTRXKSKNURJOKJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.37, ALogP 1.86, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): CC(C)NCC(O)COC(=O)Cc1cccs1
InChIKey: RRGAEANAARFCJL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 1.19, HBA 5, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): O=C(NCCCCN(CCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1)c1ccccc1
InChIKey: HYAIONDADCANQM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]spiperone
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 540.75, ALogP 4.97, HBA 5, HBD 2, PSA 59.05, QED 0.32
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN1CC(C)CC(C)C1
InChIKey: XCWXYCKYDRQPJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 ~ 930 nM (pChEMBL 6.0320000648498535)
Descriptors: MW 339.87, ALogP 2.64, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N(C)CCN1CCCCC1
InChIKey: BAWFIQQUHZQVAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.84, ALogP 2.49, HBA 4, HBD 1, PSA 58.8, QED 0.84
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3O)[nH]c2n(CCC)c1=O
InChIKey: WUVZVUXLLQCNSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 402.41, ALogP 1.54, HBA 8, HBD 3, PSA 139.44, QED 0.52
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3)c3c2oc2ccccc23)cc1
InChIKey: OVOHLYDLNHSOEP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.44, ALogP 5.17, HBA 5, HBD 1, PSA 81.67, QED 0.42
Compound (SMILES): C=CC(N)=O
InChIKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 71.08, ALogP -0.34, HBA 1, HBD 1, PSA 43.09, QED 0.42
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC1
InChIKey: XEZGQZRJNWWNJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 298.77, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): COc1ccc(Cn2c(=O)c(C(=O)O)c(-c3ccc(OC)cc3)c3oc4ccccc4c32)cc1
InChIKey: JQJPHQBNCPKYID-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace [125I]endothelin-1 from endothelin B receptor in porcine kidney membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.47, ALogP 5.18, HBA 6, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccc(Oc4ccccc4)cc3)ccc2c1O
InChIKey: SDIVVNRSNGMAEE-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Sus scrofa
UniProt: P11708
Assay: Ability to inhibit cytoplasmic malate dehydrogenase
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 387.39, ALogP 5.01, HBA 5, HBD 2, PSA 88.88, QED 0.48
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: KZZXWFMSTZOYOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.28, ALogP 2.39, HBA 4, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCC)c3ccccc3)c2)C[C@H]1C
InChIKey: CQDPJHWJALGXFF-UALAUUDGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 497.68, ALogP 6.12, HBA 4, HBD 1, PSA 47.02, QED 0.36
Compound (SMILES): CCCCCc1nc2ccccc2[nH]1
InChIKey: OYGJENONTDCXGW-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 188.27, ALogP 3.3, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BPHGVBPWTSMGDX-HAKKBKSLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity in Chinese hamster ovary (CHO) cells stably transfected with human endothelin B (ETB) receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 939.04, ALogP 1.8, HBA 10, HBD 11, PSA 308.16, QED 0.04
Compound (SMILES): CC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JNMRBSLUOYEORH-GMXKVRHKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity in Chinese hamster ovary (CHO) cells stably transfected with human endothelin B (ETB) receptor
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1124.27
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ODHKJPGCAWIPPT-ZQJLCUDRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity in Chinese hamster ovary (CHO) cells stably transfected with human endothelin B (ETB) receptor
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1041.18
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: VWFLFTLWXQPVNV-SYUZYMOHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity in Chinese hamster ovary (CHO) cells stably transfected with human endothelin B (ETB) receptor
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 2043.19
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12
InChIKey: CTJZWFCPUDPLME-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 286.28, ALogP 3.1, HBA 5, HBD 0, PSA 65.11, QED 0.55
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(c3ccccc3)C3CC3)c2)C[C@H]1C
InChIKey: QJIRJFCKPGNFTF-ULPIOCOXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 495.67, ALogP 5.87, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(Cl)cc3)c2)C[C@H]1C
InChIKey: AISNYCOSKPRJCJ-UETOGOEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 504.07, ALogP 5.99, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): CCc1nc2ccccc2[nH]1
InChIKey: QHCCOYAKYCWDOJ-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Competitive inhibition of human recombinant His6-tagged DDAH1 expressed in Escherichia coli BL21(DE3) using Nomega,Nomega-dimethyl-L-arginine as substrate after 80 mins by double-reciprocal plot analysis
Measurement: Ki = 800000 nM (pChEMBL 3.0999999046325684)
Descriptors: MW 146.19, ALogP 2.13, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C
InChIKey: LZXRQLIIMYJZDA-UETOGOEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3F)c2)C[C@H]1C
InChIKey: RGQQHCJAPCVVAR-UETOGOEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CC(C)C(=O)OCC(O)CNC(C)(C)C
InChIKey: FAKLIMSWIIIXQN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 217.31, ALogP 0.93, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CC(C)NCC(O)COC(=O)C(C)C
InChIKey: SHTPXEZKTADGQI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity against beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 203.28, ALogP 0.54, HBA 4, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): CCCCCCCc1nc2ccccc2[nH]1
InChIKey: RJRKURJUHLRUPD-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 216.33, ALogP 4.08, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CCCCCCCCCCCc1nc2ccccc2[nH]1
InChIKey: GFKNPGTWLJFDKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Inhibition of Aminopyrine N-demethylase in Phenobarbitone-treated rats
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 272.44, ALogP 5.64, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)Cc3ccccc3)c2)C[C@H]1C
InChIKey: APSQTBDUIGGKRT-FSGGQHMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 483.66, ALogP 5.33, HBA 4, HBD 1, PSA 47.02, QED 0.44