lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ccccn3)nn1)CC2
InChIKey: NJVYDCOGBBSARM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2A receptor of HEK293 cells by [3H]ketanserin displacement.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.4, ALogP 4.37, HBA 5, HBD 1, PSA 80.24, QED 0.67
Compound (SMILES): O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O
InChIKey: ILROXFQHACCDLA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: IC50 = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 297.14, ALogP 0.02, HBA 4, HBD 5, PSA 148.18, QED 0.48
Compound (SMILES): CCCCCCc1nc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)no1
InChIKey: SSPHDGKJKYUCEM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 426.54, ALogP 4.69, HBA 6, HBD 1, PSA 88.33, QED 0.5
Compound (SMILES): CC(C)CCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: YEJDKVYILKPNIE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 261.15, ALogP 0.26, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCC=O)c1
InChIKey: LBBUNWJQUYVSLJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.6, ALogP 5.06, HBA 7, HBD 1, PSA 98.5, QED 0.43
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCO)c1
InChIKey: HPVSUEYVMGRIIR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.59, ALogP 4.47, HBA 7, HBD 2, PSA 101.66, QED 0.51
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC(C)=O)c1
InChIKey: NWILOZSEMRKINM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.66, ALogP 5.84, HBA 7, HBD 1, PSA 98.5, QED 0.37
Compound (SMILES): CN(C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21)C(C)(C)Cc1ccccc1
InChIKey: UNCIHPXMLZLDHP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.6, ALogP 4.92, HBA 3, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): CCCCCCc1csc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: UEIDNYKZAFHMHU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.62, ALogP 5.76, HBA 5, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1csc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: HXMDACXTUFNBFC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.49, ALogP 3.95, HBA 5, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: JMNJYGMAUMANNW-FIXZTSJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 in guinea pig brain homogenate using [3H]- PL-17 as radioligand
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2147.52
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC(N)=O)c1
InChIKey: XZWFPDACVQIRFT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 503.65, ALogP 4.74, HBA 7, HBD 2, PSA 124.52, QED 0.41
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC(=O)O)c1
InChIKey: LSAVJAXYQHSXBW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.63, ALogP 5.34, HBA 7, HBD 2, PSA 118.73, QED 0.38
Compound (SMILES): CN(CCc1ccccc1)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: MVLVGDKGZLAWDS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.55, ALogP 4.14, HBA 3, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1noc(CCCC2CCCC2)n1
InChIKey: SLJFXQAJFZVKPI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 452.58, ALogP 5.08, HBA 6, HBD 1, PSA 88.33, QED 0.51
Compound (SMILES): CCCCCCCCc1nc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)no1
InChIKey: YGMWKTPSQYSKCR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro binding affinity towards cloned human beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.6, ALogP 5.47, HBA 6, HBD 1, PSA 88.33, QED 0.39
Compound (SMILES): CCC(C)C(CC(S)Cc1ccccc1)C(=O)O
InChIKey: VDATWKAMPFJTGR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.41, ALogP 3.66, HBA 2, HBD 2, PSA 37.3, QED 0.74
Compound (SMILES): CCCCCCCCCC[n+]1ccccc1.[I-]
InChIKey: IGQNITWOOQMZGG-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 220.38, ALogP 4.11, HBA 0, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CO)c1
InChIKey: WXVBYWXZJXXJDX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 448.57, ALogP 4.43, HBA 7, HBD 2, PSA 101.66, QED 0.55
Compound (SMILES): CCc1onc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Sc1cccc(OC)c1
InChIKey: GBVIDTUQWWLRHG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.59, ALogP 5.5, HBA 6, HBD 1, PSA 81.43, QED 0.52
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: DIMKSSHEKLGOMG-ZGGNNELSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1257.25
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: DIMKSSHEKLGOMG-ZQSYDISGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1257.25
Compound (SMILES): COC(=O)CCCc1onc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Sc1cccc(OC)c1
InChIKey: WUFUTPBRCCBWAX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 518.66, ALogP 5.43, HBA 8, HBD 1, PSA 107.73, QED 0.35
Compound (SMILES): CCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: DQKRBBNRIYBTFO-FERBBOLQSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 275.46, ALogP 4.1, HBA 1, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: RSLCPVZCHBQILE-FTBISJDPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.57, ALogP 5.66, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC#N)c1
InChIKey: CAWAINHZBODTLN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 485.63, ALogP 5.78, HBA 7, HBD 1, PSA 105.22, QED 0.38
Compound (SMILES): O=P(O)(O)C(NC1CC1)P(=O)(O)O
InChIKey: UGPXWDIZFKGVEG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 231.08, ALogP -0.62, HBA 3, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): O=P(O)(O)C(NCCCc1ccccc1)P(=O)(O)O
InChIKey: DWGKGCWXCPLGQR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 309.2, ALogP 0.85, HBA 3, HBD 5, PSA 127.09, QED 0.37
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: SCAXYVMIBHQUOB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 539.55, ALogP 0.16, HBA 11, HBD 6, PSA 239.64, QED 0.16
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NCCCC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: RNABXOKZEUNYLH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 624.66, ALogP 0.06, HBA 12, HBD 7, PSA 268.74, QED 0.1
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(NC[C@@H]2C[C@H](SC(=O)c3cccnc3)CN2)ccc1CCc1ccc(F)cc1)C(=O)OC(C)C
InChIKey: HKGUHEGKBLYKHY-QMOZSOIISA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition binding constant against Geranylgeranyl transferase type I
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 652.86, ALogP 5.53, HBA 9, HBD 3, PSA 109.42, QED 0.18
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.19, ALogP 0.35, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1
InChIKey: GKNMUCPEXSCGKC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.27, ALogP 2.43, HBA 4, HBD 0, PSA 77.28, QED 0.63
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)C(S)CCc1ccccc1)C(=O)O
InChIKey: KMDATCKYERUNCW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by inhibiting 50% of Angiotensin I Converting Enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.5, ALogP 3.37, HBA 3, HBD 3, PSA 66.4, QED 0.59
Compound (SMILES): CC(C)CC(S)C(Cc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: YBIZKEFULFLDEE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by inhibiting 50% of Angiotensin I Converting Enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): O=C(O)C1CCCN1C(=O)C(Cc1ccccc1)CC(S)Cc1ccccc1
InChIKey: AZLPOPCIOIPEGT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 397.54, ALogP 3.85, HBA 3, HBD 2, PSA 57.61, QED 0.67
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCC/C=N/O)c1
InChIKey: UBPCXVPSGWYZGG-MFKUBSTISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 503.65, ALogP 5.72, HBA 8, HBD 2, PSA 114.02, QED 0.16
Compound (SMILES): O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-SNVBAGLBSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Concentration for 50% inhibition of activity of rat kidney enkephalinase
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OHCQJHSOBUTRHG-KGGHGJDLSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 165.19, ALogP 0.64, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): CCCCCCCC[N+](C)(C)CCO
InChIKey: OCAPHIRVDIMADR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Inhibition of [3H]choline brain uptake through choline transporter was determined in situ brain perfusion studies in Male Fischer-344 rats
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 202.36, ALogP 2.42, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: NNPBJCAIRCFEFZ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of nicotine-induced [3H]dopamine release
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.58, ALogP 5.48, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIKey: GMIGEVLABVAPDI-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.53, ALogP 4.7, HBA 0, HBD 0, PSA 7.76, QED 0.42
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: ASEVWZTXHWQCAK-LIAWXVJMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1189.91
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCCc3cncn3C2)C1=O
InChIKey: OBXLXUGOZZWQOW-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 449.51, ALogP 4, HBA 6, HBD 1, PSA 83.18, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DZTHIGRZJZPRDV-LBPRGKRZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.27, ALogP 1.3, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CCC(NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-XMMISQBUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Effective concentration required to inhibit HDJ2 farnesylation in PSN-1 cells
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCC=O)c1
InChIKey: KTTOCKMTBJPGAX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.63, ALogP 5.45, HBA 7, HBD 1, PSA 98.5, QED 0.3
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCO)c1
InChIKey: VZQDRZGERHWWNO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.62, ALogP 4.86, HBA 7, HBD 2, PSA 101.66, QED 0.45
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCCC=O)c1
InChIKey: WKLQKLDEGUTFGH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.66, ALogP 5.84, HBA 7, HBD 1, PSA 98.5, QED 0.26
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1)NO
InChIKey: IHPUTEIJIZVYPC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 415.43, ALogP 2.44, HBA 6, HBD 2, PSA 129.85, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2ccccc12)NO
InChIKey: UJKQHAYQMMMAEL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.43, ALogP 2.44, HBA 6, HBD 2, PSA 129.85, QED 0.35
Compound (SMILES): C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: OPAHEYNNJWPQPX-RCDICMHDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human hepatocyte microsomes using testosterone as substrate by LC-MS/MS analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 437.48, ALogP 4.24, HBA 7, HBD 1, PSA 87.62, QED 0.49
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1)NO
InChIKey: RCGPSTRFXVIUQB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.38, ALogP 0.99, HBA 7, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): CCN(CC)C(P(=O)(O)O)P(=O)(O)O
InChIKey: CUOTUHGKHSVFHG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 247.12, ALogP -0.03, HBA 3, HBD 4, PSA 118.3, QED 0.5
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1Cc2ccccc2N1
InChIKey: DICOSGSZTYGFQB-LQKXBMCVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 525.69, ALogP 2.7, HBA 6, HBD 6, PSA 139.37, QED 0.25
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2C)c1
InChIKey: KLFINGCZCPDXNB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.57, ALogP 5.24, HBA 6, HBD 1, PSA 81.43, QED 0.57
Compound (SMILES): Cc1sc(N)c(C(=O)c2cccc(C(F)(F)F)c2)c1C
InChIKey: KKDKAWKYGCUOGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Enhanced 0.5 nM [3H]CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA
Measurement: EC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 299.32, ALogP 4.2, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): CSc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)noc1C
InChIKey: PRTUPPORJRVRBR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 340.47, ALogP 3.8, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): CCC(C)C(S)CC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GCAAQVSJZSXZDY-LGHGCNMCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.58, ALogP 4.1, HBA 4, HBD 4, PSA 86.63, QED 0.41
Compound (SMILES): CCC(C)C(S)CC(C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)CC
InChIKey: IHTWVOPNLZPQFP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.58, ALogP 3.3, HBA 4, HBD 4, PSA 92.42, QED 0.43
Compound (SMILES): CC(C)C[C@H](N)C(=O)O
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 131.17, ALogP 0.44, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CCC(C)C(S)CC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)CC
InChIKey: LNBUEXVUHUUIFS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 395.57, ALogP 3.9, HBA 4, HBD 4, PSA 86.63, QED 0.43
Compound (SMILES): CCC(C)C(CC(S)Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: ISTKWBSLHGAZTL-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.58, ALogP 4.1, HBA 4, HBD 4, PSA 86.63, QED 0.41
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: YTPWJYFNBDNHKI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 709.76, ALogP -0.04, HBA 13, HBD 8, PSA 297.84, QED 0.07
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: WSJDKEPLGAOCCB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 794.87, ALogP -0.15, HBA 14, HBD 9, PSA 326.94, QED 0.05
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: TYJPEWVRMTYMGN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was tested for its ability to inhibit thymidylate synthetase isolated from MTX-resistant Lactobacillus casei
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 879.98, ALogP -0.25, HBA 15, HBD 10, PSA 356.04, QED 0.04
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCCO)c1
InChIKey: RNSWGFNUSUASAC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 490.65, ALogP 5.25, HBA 7, HBD 2, PSA 101.66, QED 0.37
Compound (SMILES): CN(CCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: ZEQNCEOOAYAQEG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.25, ALogP 0.39, HBA 5, HBD 5, PSA 147.76, QED 0.39
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
InChIKey: RTXOFQZKPXMALH-GHXIOONMSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 49794 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.42, ALogP -0.17, HBA 9, HBD 4, PSA 158.21, QED 0.23
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1I
InChIKey: KVIUMIHQYWJWNQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards displacement of [125 I] ET-3 from COS-7 cells transfected with porcine Endothelin B receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 420.27, ALogP 3.69, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-QFIUEGLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 1361.67
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: QXGFABTWRXRRJN-UUAWHVCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 in guinea pig brain homogenate using [3H]- PL-17 as radioligand
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1282.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NTACCAONUHCRGG-QXKRRTFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 in guinea pig brain homogenate using [3H]- PL-17 as radioligand
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 1324.61
Compound (SMILES): O=C(O)[C@@H]1CCCN1
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 115.13, ALogP -0.18, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): S=C=NCc1ccccc1
InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Displacement of 4'-(7-Hydroxy-2-oxo-2H-chromen-3-yl)-[1,1'-biphenyl]-4-carboxylic acid from C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by probe addition and measured after 10 mins by fluorescence assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 149.22, ALogP 2.29, HBA 2, HBD 0, PSA 12.36, QED 0.46
Compound (SMILES): NC(CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+]
InChIKey: KSRLIXGNPXAZHD-HAZZGOGXSA-M
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): O=C(NC(Cc1ccc(O)cc1)C(=O)O)C(Cc1ccccc1)CC(S)Cc1ccccc1
InChIKey: NAAWHTFUWQMDMG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 463.6, ALogP 4.29, HBA 4, HBD 4, PSA 86.63, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)CC(S)Cc1ccccc1
InChIKey: FZWRQARVDCPFGW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.5, ALogP 3.37, HBA 3, HBD 3, PSA 66.4, QED 0.56
Compound (SMILES): CCC(C)C(S)CC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
InChIKey: JRTPYBYERPTFAH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.6, ALogP 3.5, HBA 4, HBD 4, PSA 92.42, QED 0.41
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): CCC(C)C(CC(S)Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: UWKBMLKSEHDNOL-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.52, ALogP 3.66, HBA 3, HBD 2, PSA 57.61, QED 0.69
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: PDOUJSYSARKFTN-CKUVSZACSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1163.82
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: LISLABYFWXYBID-TVEITAAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1161.85
Compound (SMILES): Cc1c[nH]c(=O)n(CCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: JSPZPGCXQNWQIL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.4, ALogP 1.75, HBA 6, HBD 1, PSA 70.57, QED 0.71
Compound (SMILES): NCCC[C@H](N)C(=O)O
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 132.16, ALogP -0.86, HBA 3, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: CIDXGGKDEWZDBR-ZOOWYRFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 in guinea pig brain homogenate using [3H]- PL-17 as radioligand
Measurement: IC50 = 0.986 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1565.94
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: CIDXGGKDEWZDBR-NGZBXPRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 in guinea pig brain homogenate using [3H]- PL-17 as radioligand
Measurement: IC50 = 0.362 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1565.94
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: CIDXGGKDEWZDBR-KJSOZXTISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 in guinea pig brain homogenate using [3H]- PL-17 as radioligand
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1565.94
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: WZQZATLAVJIUTA-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 354.58, ALogP 5.64, HBA 0, HBD 0, PSA 7.76, QED 0.29
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIKey: CFXHNEZICAWPFE-QNMHLEHBSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 520.85, ALogP 7.18, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): Cc1ccc[n+](CCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIKey: CTBIXTAVUQIVJA-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.47, ALogP 3.92, HBA 0, HBD 0, PSA 7.76, QED 0.49
Compound (SMILES): CCCCSC(=N)N
InChIKey: BPMPPVUBRPXMNX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 132.23, ALogP 1.41, HBA 2, HBD 2, PSA 49.87, QED 0.35
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)CC(S)c1ccccc1)C(=O)O
InChIKey: PZZIXZZTBLTDAE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Tested for inhibitory potency against Angiotensin I Converting Enzyme
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 357.48, ALogP 3.5, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DIXVAAXXPLLWSX-UFAWYYINSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1318.38
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cccc(F)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(F)c2)C(N)=O)NC1=O
InChIKey: NUXBOPDGSBEUPX-RRBMOYSISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 2
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1102.3
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NO
InChIKey: FEWWJFPIJXNCFE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 433.36, ALogP 2.31, HBA 6, HBD 2, PSA 129.85, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: GWQRQVFEMGHPMD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: RSMQCSLXBNSQJJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.5, ALogP 2.64, HBA 8, HBD 3, PSA 168.18, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BEKYMPWGANBKBK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 480.5, ALogP 2.64, HBA 8, HBD 3, PSA 168.18, QED 0.29
Compound (SMILES): Cc1ccc[n+](CCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIKey: BXQRYWIMJTVCNJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.42, ALogP 3.14, HBA 0, HBD 0, PSA 7.76, QED 0.54
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WOVROQCAJRMPKP-MNUOIFNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of monkey plasma, Expressed as IC50
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 523.68, ALogP 3.46, HBA 5, HBD 6, PSA 143.13, QED 0.22
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccccc1)NO
InChIKey: ACSSJLXQNWFMSO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.39, ALogP 1, HBA 7, HBD 3, PSA 158.95, QED 0.35
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-ODNMLFCLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1648.97
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GKZIWHRNKRBEOH-HOTGVXAUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 312.37, ALogP 1.37, HBA 3, HBD 3, PSA 92.42, QED 0.72
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(=O)O)c1)NO
InChIKey: ULPVLGUDYQAPPV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against the Matrix Metalloprotease 2 (MMP-2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.38, ALogP 0.99, HBA 7, HBD 3, PSA 167.15, QED 0.33