lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCC(=O)O)cc1
InChIKey: UUODWPRHRNIITI-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.49, ALogP 4.71, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): COc1cc(Nc2nccc(-c3ccc(N4CCOCC4)nc3)n2)cc(OC)c1OC
InChIKey: ZSQUZDKVWBHHOK-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 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 423.47, ALogP 3.14, HBA 9, HBD 1, PSA 90.86, QED 0.62
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIKey: KWEQEHOPDHARIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Wistar rat brain AChE by Ellman colorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.51, ALogP 5.47, HBA 3, HBD 0, PSA 56.46, QED 0.66
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIKey: VPOTWSUIDKEOHK-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 460.62, ALogP 6.55, HBA 4, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NC1CCCCC1
InChIKey: YVXJTOJAKZGMGP-KLJDGLGGSA-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 603.56, ALogP 3.5, HBA 6, HBD 4, PSA 129.65, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1
InChIKey: JVFUMKPBUZXHML-YCVJPRETSA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 640.58, ALogP 3.28, HBA 7, HBD 5, PSA 141.68, QED 0.15
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIKey: BHLFQSQXXBNXJD-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2ccncc2)cc1
InChIKey: GFCFUWLICGPQJQ-VEXUSMLFSA-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 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 409.57, ALogP 4.79, HBA 4, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2ccccc2)cc1
InChIKey: LJSALIFSDCTSJV-DCEDVJGZSA-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 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 408.59, ALogP 5.39, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): Nc1ccc(-c2cc(=O)c3c(O)ccc(N)c3o2)cc1
InChIKey: NHSMVSTXNNRRAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.46
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): O=C(CN1CCCCC1)N1c2ccccc2Oc2ccccc21
InChIKey: YIGIHVRZXQPYLV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 308.38, ALogP 3.94, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc(C)cc1
InChIKey: XCPYSVOYIFJBJJ-MHZLTWQESA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.67, ALogP 6.42, HBA 2, HBD 3, PSA 77.23, QED 0.25
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccc(Cl)cc1
InChIKey: MISMTJZRIUCAFB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.08, ALogP 6.76, HBA 2, HBD 3, PSA 77.23, QED 0.23
Compound (SMILES): c1c[nH]c(SCCc2c[nH]cn2)n1
InChIKey: QHOASVPIWATXCZ-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 194.26, ALogP 1.47, HBA 3, HBD 2, PSA 57.36, QED 0.72
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(I)cc3)[C@@H](C)C2)CC1
InChIKey: GLPXKCDPFDUVQT-GOTSBHOMSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 559.54, ALogP 5.67, HBA 3, HBD 0, PSA 26.79, QED 0.45
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(I)cc3)[C@@H](C)C2)CC1
InChIKey: SXKBUSBIAWXPCP-NRFANRHFSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 531.48, ALogP 4.72, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(I)c2)C(=S)N1CCCCO
InChIKey: COLBUQNTUDHMHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory constant against rat prostate cytosol androgen receptor using [3H]mibolerone
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 443.31, ALogP 2.65, HBA 4, HBD 1, PSA 67.57, QED 0.43
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCO
InChIKey: FIDNKDVRTLFETI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory constant against rat prostate cytosol androgen receptor using [3H]mibolerone
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 385.41, ALogP 3.06, HBA 4, HBD 1, PSA 67.57, QED 0.62
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CCCO)C(=O)N(C)CC(=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: LMYSMWRGUZMLGF-MZZDGGEQSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1232.66
Compound (SMILES): COc1ccc2cc(OC3OC(CO)C(O)C(O)C3NC(C)=O)ccc2c1
InChIKey: GFSIFEXCCUQDFW-UHFFFAOYSA-N
Target: Beta-1,4-galactosyltransferase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P08037
Assay: Compound was tested for the inhibition recombinant bovine beta -1,4 -galactosyl transferase (beta-1,4-GalT)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 377.39, ALogP 0.17, HBA 7, HBD 4, PSA 117.48, QED 0.59
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(N2CCC(C(=O)O)CC2)ccc1[N+](=O)[O-]
InChIKey: UXNUWZCKACDTJY-GTCCEBARSA-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 461.56, ALogP 4.31, HBA 6, HBD 2, PSA 122.01, QED 0.44
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: OTDXWTORNPMHHR-FMNCTDSISA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 469.58, ALogP 5.01, HBA 6, HBD 3, PSA 113.73, QED 0.33
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccnc1
InChIKey: YQOZVLSLFCEIRY-RUZDIDTESA-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 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 448.61, ALogP 5.11, HBA 3, HBD 2, PSA 78.09, QED 0.36
Compound (SMILES): S=C(NCCSCc1c[nH]cn1)NC1CCCCC1
InChIKey: QQTYGTXKALLUOK-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 ~ 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 298.48, ALogP 2.44, HBA 3, HBD 3, PSA 52.74, QED 0.56
Compound (SMILES): COc1cc(N)c2oc(-c3cccc(N)c3)cc(=O)c2c1
InChIKey: GIVJZBUZAPENGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of protein-tyrosine activity of p56lck enzyme in presence of 50 uM ATP
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 2, PSA 91.48, QED 0.7
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(C)cn2)c1
InChIKey: QUBGRIQQMPKMDD-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 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 565.65, ALogP 4.93, HBA 10, HBD 1, PSA 134.65, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc(NCCc2ccccn2)nc1
InChIKey: CVOWNXLYIOLUSR-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 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 244.25, ALogP 2.04, HBA 5, HBD 1, PSA 80.95, QED 0.64
Compound (SMILES): c1ccc(CCNc2ncccn2)nc1
InChIKey: XXWZXEZYCSRMPC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.25, ALogP 1.53, HBA 4, HBD 1, PSA 50.7, QED 0.81
Compound (SMILES): Cn1cnc(CCNc2ccc(C(F)(F)F)cn2)c1
InChIKey: PZCSOJYMRPFAFZ-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 ~ 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 270.26, ALogP 2.49, HBA 4, HBD 1, PSA 42.74, QED 0.93
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccccc2cn1
InChIKey: SZMCKSZRKMVYSQ-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(NCCSCc2c[nH]cn2)nc1
InChIKey: NSNPZQJPBLFXAV-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 279.33, ALogP 2.06, HBA 6, HBD 2, PSA 96.74, QED 0.46
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1nccc2ccccc12
InChIKey: SITDLNGSIWBQBF-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 498.67, ALogP 6.27, HBA 3, HBD 2, PSA 78.09, QED 0.21
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIKey: IPJTXJHZZKIQEO-BTZRARBUSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 452.6, ALogP 5.09, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cc(O)cc(N)c3o2)cc1
InChIKey: VROVIJYBQVQIJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.59
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cc(N)cc(N)c3o2)cc1
InChIKey: YDVZFTJSRVKMLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.29, ALogP 2.21, HBA 5, HBD 3, PSA 108.27, QED 0.59
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2nccc(OC)n2)c1
InChIKey: JMOUZLFLPUISRB-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 > 100 nM (pChEMBL 7)
Descriptors: MW 581.65, ALogP 4.63, HBA 11, HBD 1, PSA 143.88, QED 0.23
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(C(=O)O)cn2)cc1
InChIKey: ZTMWRMDLWSYVBC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 563.64, ALogP 4.5, HBA 9, HBD 2, PSA 153.49, QED 0.26
Compound (SMILES): COc1cc(N)c2oc(-c3ccc(N)cc3)cc(=O)c2c1
InChIKey: FDYIWBBSRIXXNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 2, PSA 91.48, QED 0.7
Compound (SMILES): CCN(CC)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12
InChIKey: WCGNBIHZQHGUFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 386.52, ALogP 3.77, HBA 5, HBD 0, PSA 51.54, QED 0.59
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccccn2)c1
InChIKey: ZFQMMJJQAFLPQA-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 550.64, ALogP 5.23, HBA 9, HBD 1, PSA 121.76, QED 0.25
Compound (SMILES): CCN(CC)CCc1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12
InChIKey: VSLGRSUBCKRTAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 371.51, ALogP 3.34, HBA 5, HBD 1, PSA 68.33, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c(-c3cc(NC(=O)CCC4CCCCC4)ccc3C)nc2c1
InChIKey: HNXCLZZTQRVVGD-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.52, ALogP 6.15, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1C(=O)Nc1ccc(O)cc1
InChIKey: GMCRNEMCMHWZEQ-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.49, ALogP 5.25, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIKey: ZYIMYAJZHPOFQU-IVMMDQJWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.39, ALogP 1.32, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): O=C(C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCc2ccccc21)NO
InChIKey: LGRKPVBTQGGKSY-CRAIPNDOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.41, ALogP 2.25, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): c1cnc(NCCNCC2COc3ccccc3O2)nc1
InChIKey: OHNWVGRHHDSMOD-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 286.34, ALogP 1.32, HBA 6, HBD 2, PSA 68.3, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(C#N)cc1
InChIKey: IHPVIBYQMOQUGA-YCVJPRETSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 636.55, ALogP 3.24, HBA 7, HBD 4, PSA 153.44, QED 0.21
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: QTHAUVJVEXYSGF-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 391.35, ALogP 5.88, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: GNYSGPZMUULBMF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human corticotropin releasing factor receptor 1 expressed in LtK- cells using [125I]sauvagine
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 403.36, ALogP 5.88, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(CC)c12
InChIKey: PWXWSTUFCQLEAY-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 405.37, ALogP 6.36, HBA 4, HBD 0, PSA 33.95, QED 0.46
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(CC)c12
InChIKey: XWHKYGPZURTBQQ-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 417.38, ALogP 6.36, HBA 4, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C(C)C1
InChIKey: DZIVFTSZIVQCKX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards opioid Mu receptor using [3H]DAMGO as radioligand
Measurement: Ki = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): Cc1c(O)c(=O)ccn1-c1ccccc1
InChIKey: BNXSABDYGOUQQI-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 201.22, ALogP 1.85, HBA 3, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)Cc1ccccc1)cn2S(=O)(=O)c1ccc(N)cc1
InChIKey: BWHRVFMYBFRUSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.58, ALogP 4.14, HBA 6, HBD 1, PSA 77.56, QED 0.41
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): Nc1ccc(-c2cc(=O)c3ccc(O)c(N)c3o2)cc1
InChIKey: HNEBZFFMSDQDBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1-c1nc2cc(O)ccc2[nH]1
InChIKey: ZWRAAIZLFFASPN-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.49, ALogP 5.54, HBA 3, HBD 3, PSA 78.01, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CCC2CCCCC2)cc1-c1nc2ccccc2[nH]1
InChIKey: LMAPJURKCARGLM-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.49, ALogP 5.84, HBA 2, HBD 2, PSA 57.78, QED 0.6
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZYIMYAJZHPOFQU-XPKDYRNWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 320.39, ALogP 1.32, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1cccc(Cl)c1
InChIKey: VZQVEDSPJWSGNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 261.71, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1cccc(Br)c1
InChIKey: JZIBYQSTSSPYNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 306.16, ALogP 3.3, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): O=C(Nc1cc(C2CC2)n[nH]1)c1ccccc1
InChIKey: LUCORKWTQSQFFU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 227.27, ALogP 2.54, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1
InChIKey: UVKYOKLNBSINDL-XEVVZDEMSA-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 655.59, ALogP 3.42, HBA 7, HBD 4, PSA 138.88, QED 0.19
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)CC(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: AJZIHCQRSOZQBX-XRPWQCROSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 709.68, ALogP 3.94, HBA 6, HBD 5, PSA 159.85, QED 0.13
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1
InChIKey: RBQJPMJMFXCDHW-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 534.62, ALogP 4.65, HBA 5, HBD 2, PSA 104.39, QED 0.25
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCCc3ccccc3)CC2)c1
InChIKey: DCDOFEWPXKNFQY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 362.44, ALogP 4.85, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): Clc1ccc(N2CCNCC2)cc1
InChIKey: UNEIHNMKASENIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 196.68, ALogP 1.75, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): Clc1cccc(N2CCN(CCCc3ccccc3)CC2)c1
InChIKey: LJDXYTBGUJEQSY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor in guinea pig brain membranes using [3H]DTG as radioligand
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): C#CCn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: JIKBMHWIVSIYNB-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 204.19, ALogP -0.94, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): CCCn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: OUAXJUOBOVPHAQ-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 208.22, ALogP -0.17, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): C#CCn1cnc2[nH]c(=O)n(C)c(=O)c21
InChIKey: CKTHOUGRPFWXFH-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 = 9900 nM (pChEMBL 5)
Descriptors: MW 204.19, ALogP -0.94, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): c1ccc(N2CCC(CNCC3COc4ccccc4O3)CC2)cc1
InChIKey: DXFCGSGBNDZTRJ-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 338.45, ALogP 3.33, HBA 4, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cc(N)c(O)c(N)c3o2)cc1
InChIKey: RYLYCHMZQAPFGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.29, ALogP 1.91, HBA 6, HBD 4, PSA 128.5, QED 0.4
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccccc3)nc2c(=O)n1Cc1cccc(Cl)c1
InChIKey: VZVJWXAMSJRLAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at A1 adenosine receptor in rat brain cortical membrane using [3H]- N6-R-phenylisopropyladenosine (R-PIA)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 352.78, ALogP 2.78, HBA 4, HBD 2, PSA 83.54, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(C2CC2)[nH]n1
InChIKey: MYIYDTISJDJCKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 241.29, ALogP 2.47, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): CCCCN(CCCC)c1cc(C)[nH]c2c(-c3ccc(Cl)cc3Cl)nnc1-2
InChIKey: CRVSGTLQRSKOSN-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.37, ALogP 6.6, HBA 3, HBD 1, PSA 44.81, QED 0.46
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(CC)c12
InChIKey: CDTWBJRLECMRNA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 433.43, ALogP 7.14, HBA 4, HBD 0, PSA 33.95, QED 0.36
Compound (SMILES): CCCCC1=NC2(CCN(C(=O)C(N)CS)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BMSHADILJXFXJX-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 522.67, ALogP 3.6, HBA 6, HBD 3, PSA 116.3, QED 0.44
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1cccnc1
InChIKey: NCNZGRCYGXHREC-QLWPUQSHSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.65, ALogP 5.51, HBA 3, HBD 2, PSA 78.09, QED 0.24
Compound (SMILES): COc1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: VUKNURXXGDIFMO-ZTNFWEORSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 384.43, ALogP 1.52, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N3CCOCC3)CCCCNC(=O)OCCC[C@@H]2C(=O)NO)cc1
InChIKey: KNGLZBYFVBOFMQ-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 715.83, ALogP 1.19, HBA 10, HBD 5, PSA 209.54, QED 0.19
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: USDVPRSOSNTZAZ-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 706.62, ALogP 3.09, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CCCCCCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: GFRGGNGHBUJYSJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.53, ALogP 7.36, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccccc1-3
InChIKey: XINDXFULSUFSOD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 2066 nM (pChEMBL 5.679999828338623)
Descriptors: MW 291.39, ALogP 5.41, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Cl)cn2)c1
InChIKey: POKACOFNIMWICU-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 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 586.07, ALogP 5.28, HBA 10, HBD 1, PSA 134.65, QED 0.23
Compound (SMILES): CCCCC1=NC2(CCN(C(=O)CC(=O)O)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: JCOCFIHBICMSOA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 505.57, ALogP 3.82, HBA 5, HBD 2, PSA 127.58, QED 0.5
Compound (SMILES): CC[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-ZQDZILKHSA-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 4 hr pre-incubation in chromogenic assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): CCC1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]12
InChIKey: RVRXGFXYFFQPPA-WIGRTHMWSA-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 18 hr preincubation in chromogenic assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 431.56, ALogP 1.33, HBA 6, HBD 1, PSA 113.09, QED 0.7
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3cccc(O)c3O2)CC1
InChIKey: CHBUDRVHEPFQKH-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.48, ALogP 3.05, HBA 6, HBD 2, PSA 63.19, QED 0.8
Compound (SMILES): COc1cccc2c1OCC(CNCC1CCN(c3ncccn3)CC1)O2
InChIKey: ZWBHAGQLIGOXOP-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.45, ALogP 2.13, HBA 7, HBD 1, PSA 68.74, QED 0.84
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccc(O)cc1
InChIKey: CHAFUQVXOKHDCA-APWZRJJASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 429.47, ALogP 0.93, HBA 6, HBD 5, PSA 136.99, QED 0.28
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(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: ZSGAOIDLHPQPEQ-SUFMYBPMSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 695.66, ALogP 3.55, HBA 6, HBD 5, PSA 159.85, QED 0.15
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)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: BTVFEHHDPWMSER-OBAATPRFSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 659.5, ALogP 2.45, HBA 6, HBD 5, PSA 159.85, QED 0.2
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)c1ccc(Cl)c(Cl)c1)C(N)=O
InChIKey: KICXDAGYBNTTQH-GRYKHCQJSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 674.42, ALogP 3.34, HBA 6, HBD 5, PSA 159.85, QED 0.2
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)ccc(C)c2C(N)=O)c(O)c1C
InChIKey: PHPRQHYNDILUAH-YHGBQTNRSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 661.8, ALogP 6.31, HBA 8, HBD 5, PSA 169.44, QED 0.13
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(CN3CCC(NC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)CC3)c1O2
InChIKey: ZOSLKGILICGSGV-BUVJYCSZSA-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 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 638.76, ALogP 5.6, HBA 9, HBD 3, PSA 143.86, QED 0.23
Compound (SMILES): CCCN(Cc1ccc(NCc2c(O)cc(C)c3c2Oc2c(C(=O)O)cc(OC)c(C)c2OC3=O)cc1)C(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIKey: ITMWQZYMPQUEHR-WCFYSQIESA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 702.85, ALogP 7.87, HBA 9, HBD 3, PSA 143.86, QED 0.12
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]c(C3CCCCC3)nc2c1=O
InChIKey: UEWFINIORGZRKR-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 272.31, ALogP 1.09, HBA 4, HBD 2, PSA 83.54, QED 0.8
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ZMGMVJDUIACEOB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The compound was tested for its inhibitory activity against thymidylate synthase(TS) derived from H35F/F cells.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.47, ALogP 1, HBA 9, HBD 5, PSA 191.86, QED 0.26
Compound (SMILES): CCCCC1=NC2(CCN(C(=O)C(N)CC(=O)O)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GXGGPGKPZOWIIJ-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 534.61, ALogP 3.15, HBA 6, HBD 3, PSA 153.6, QED 0.42
Compound (SMILES): CCCCC1=NC2(CCN(C(=O)c3ccccc3C(=O)O)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RUTPNZZFQHFDGZ-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 567.64, ALogP 5.36, HBA 5, HBD 2, PSA 127.58, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
InChIKey: JSYKJQOVAIGFCW-XEVVZDEMSA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 639.59, ALogP 3.8, HBA 6, HBD 4, PSA 129.65, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: XGZBIERDMXKMPF-PKQHSRECSA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 626.76, ALogP 0.81, HBA 8, HBD 6, PSA 201.84, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: HAHQMOHZXMDXSL-PPMAGOSRSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 610.76, ALogP 1.23, HBA 7, HBD 6, PSA 192.61, QED 0.16
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2nccc(C)n2)c1
InChIKey: FYILNUZDAXWHCT-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 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 565.65, ALogP 4.93, HBA 10, HBD 1, PSA 134.65, QED 0.25
Compound (SMILES): COc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2Oc2cccc(OC)c2)nc1
InChIKey: RTFQNQVCBCDGCX-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 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 581.65, ALogP 4.63, HBA 11, HBD 1, PSA 143.88, QED 0.23
Compound (SMILES): Cc1ccccc1CN(C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: AOXWFPMGOREYLC-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 472.64, ALogP 3.95, HBA 6, HBD 2, PSA 73.21, QED 0.39
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)c1
InChIKey: AGPLLYFPTUREDN-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 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 630.52, ALogP 5.39, HBA 10, HBD 1, PSA 134.65, QED 0.22
Compound (SMILES): CCCc1nc(C(C)(O)CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MEWKBQJQYMCBOJ-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 436.51, ALogP 4.56, HBA 5, HBD 3, PSA 112.65, QED 0.45
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2cc(O)ccc2c1
InChIKey: OCJWTEOWJCRLKQ-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 513.68, ALogP 6.58, HBA 3, HBD 3, PSA 85.43, QED 0.18
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSc1ccccc1Br)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ONKQNWHNBOMBCR-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Inhibition of Matrix metalloprotease-11
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 777.68, ALogP 6.62, HBA 6, HBD 5, PSA 163.61, QED 0.06
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YQEMFOGNUTYMTJ-UHFFFAOYSA-N
Target: Stromelysin-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q02853
Assay: Inhibition of Matrix metalloprotease-11
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 694.77, ALogP 6.09, HBA 5, HBD 5, PSA 163.61, QED 0.07