lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS[C@H](NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccc(NC(C)=O)cc1)C(=O)N[C@H](Cc1ccc(NC(C)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: HPTFWQIEIVLQOX-CYCWPGSHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1549.31
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](SC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: GFSHJVRBLLVKAZ-FYZIRFIYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1551.28
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)[S+]([O-])C(C)C)cc1
InChIKey: KEFJIAHSOLWSII-RUFKGVBESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1567.28
Compound (SMILES): N#Cc1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
InChIKey: PPWYWNPYONMTBG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.3, ALogP 2.98, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DKOABVBSZAEDPP-IFLLZMBLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QLYJDJQUJRZDBS-FVMQRRFMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 995.15, ALogP 0.25, HBA 11, HBD 10, PSA 323.01, QED 0.09
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2[nH]ncc2c1
InChIKey: CXBJSHXVWUZPRT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 266.3, ALogP 2.88, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): CN(CCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: NDUSIOVFIPORBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin)
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.51, ALogP 5.63, HBA 4, HBD 0, PSA 42.68, QED 0.27
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HMHUEOPFYVPOJC-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP -0.29, HBA 5, HBD 4, PSA 150.28, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: CCPRCGWULGRROO-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.53, ALogP -0.12, HBA 5, HBD 4, PSA 150.28, QED 0.49
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCCC(=O)N1
InChIKey: QMIJXNVCZSVRKE-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.56, ALogP 0.63, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: DZUMYPZALGFWNE-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.24, HBA 5, HBD 3, PSA 138.25, QED 0.57
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HFMCVIZOMVYWSL-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.41, HBA 5, HBD 3, PSA 138.25, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: KTHCCJBWKFJHQW-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 0.58, HBA 5, HBD 3, PSA 138.25, QED 0.62
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCC(=O)C1
InChIKey: WDSXKLORUSKPMN-MNEFBYGVSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.55, ALogP 1.33, HBA 5, HBD 3, PSA 138.25, QED 0.58
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: DZUMYPZALGFWNE-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.24, HBA 5, HBD 3, PSA 138.25, QED 0.57
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HFMCVIZOMVYWSL-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.41, HBA 5, HBD 3, PSA 138.25, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: KTHCCJBWKFJHQW-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 0.58, HBA 5, HBD 3, PSA 138.25, QED 0.62
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@H]1CCC(=O)C1
InChIKey: WDSXKLORUSKPMN-SNRMKQJTSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.55, ALogP 1.33, HBA 5, HBD 3, PSA 138.25, QED 0.58
Compound (SMILES): CC(=O)c1cc2cc(-c3coc4cc(O)c(C(C)=O)cc34)oc2cc1O
InChIKey: XEPLVRZUMGHVMU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B in presence of 0.01% Triton X-100
Measurement: IC50 = 91300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): CC(=O)c1ccc2oc(-c3coc4ccc(C(C)=O)c(O)c34)cc2c1O
InChIKey: OOMZWMYSDVPPNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B in presence of 0.01% Triton X-100
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc3occc3cc12
InChIKey: RIFWZGCPXPFPAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B in presence of 0.01% Triton X-100
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc4ccoc4cc3o2)cc1
InChIKey: WXBAKLJXQYICHT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B in presence of 0.01% Triton X-100
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): Cn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: XEKXTRJKFKYSSD-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 390.44, ALogP -1.41, HBA 6, HBD 3, PSA 139.42, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1occc12
InChIKey: NQNOTBRHBRJKKH-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1 expressed in Sacchrosomes by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: UMBWWQUDQBOTPC-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.47, ALogP -0.92, HBA 6, HBD 3, PSA 139.42, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@@H]1CCCC(=O)N1
InChIKey: ICNQGPKTIHCJTK-UFYCRDLUSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 466.54, ALogP 0.1, HBA 6, HBD 3, PSA 139.42, QED 0.51
Compound (SMILES): C=CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: UMZNTAWXTITBIR-JYJNAYRXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 416.48, ALogP -0.76, HBA 6, HBD 3, PSA 139.42, QED 0.48
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: SCMIAOSETGLCNA-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation potency by measuring CREB-luciferase reporter activity
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.5, ALogP -0.47, HBA 5, HBD 4, PSA 150.28, QED 0.45
Compound (SMILES): CC(=O)c1c(O)ccc2cc(-c3coc4c(C(C)=O)c(O)ccc34)oc12
InChIKey: GRJLOMBLCIZOQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B in presence of 0.01% Triton X-100
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(Br)cc1
InChIKey: ZVYBZARCCHWNBP-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.2, ALogP 2.94, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1O
InChIKey: GVVMEVSFLBMIMJ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of NOX1: HEK/293 IC50. (Class of assay: confirmatory) [Related pubchem assays: 1796 (Summary AID (NOX1)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2556 (Counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.4, ALogP 5.12, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): CC(C)COC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FTBFMUQYFCSXAZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.69, ALogP 6.35, HBA 3, HBD 2, PSA 67.43, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: DTMFKONFVRUAQO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 448.69, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.25
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: RKDCMYAFNZHGPH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.54, ALogP 2.35, HBA 6, HBD 2, PSA 96.43, QED 0.51
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: GBDVIQNWTAQROA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 526.81, ALogP 7.67, HBA 3, HBD 2, PSA 67.43, QED 0.18
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: XXGWXKZUQJFYPX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.71, ALogP 6.9, HBA 3, HBD 2, PSA 67.43, QED 0.21
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OCc1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2
InChIKey: YIHHIHHLBKORMX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 517.15, ALogP 7.55, HBA 3, HBD 2, PSA 67.43, QED 0.19
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1
InChIKey: BNWDCORQSCAUDF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.59, ALogP 3.13, HBA 6, HBD 2, PSA 96.43, QED 0.46
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OCc1cccc2ccccc12)NC12CC3CC(CC(C3)C1)C2
InChIKey: JGZXXZODNQCHGR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 532.77, ALogP 8.05, HBA 3, HBD 2, PSA 67.43, QED 0.18
Compound (SMILES): CCNC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: JNFCBCJPDMSRSH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 419.65, ALogP 5.29, HBA 2, HBD 3, PSA 70.23, QED 0.33
Compound (SMILES): CC(C)NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: JMTHEQXHYJDASB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 433.68, ALogP 5.68, HBA 2, HBD 3, PSA 70.23, QED 0.31
Compound (SMILES): CS(=O)(=O)NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: HQNFHCGDZPZFIC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 469.69, ALogP 4.23, HBA 4, HBD 3, PSA 104.37, QED 0.33
Compound (SMILES): c1ccc(-c2nc[nH]c2-c2ccccc2)cc1
InChIKey: CPHGOBGXZQKCKI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 220.28, ALogP 3.74, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COCC[C@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
InChIKey: UOGBJRPKRSUJRU-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of rabbit NEP
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 395.93, ALogP 4.08, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): O=C(CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)c1ccccc1
InChIKey: XDKZHASGQMWGOM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 531.76, ALogP 5.66, HBA 4, HBD 3, PSA 104.37, QED 0.25
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: WBDSXISQIHMTGL-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 234.3, ALogP 4.05, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): CCCCCCCCC(NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: GCBZVCHTUVZTEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 561.85, ALogP 7.48, HBA 3, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): CCCCCCCC(NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NMTXOQXUAKZDCP-VIPHMSSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 708.98, ALogP 3.92, HBA 8, HBD 8, PSA 189.48, QED 0.07
Compound (SMILES): O=C(CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NCC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KOPVCIHOPCJPSK-NDAXTYJUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 610.79, ALogP 1.19, HBA 8, HBD 8, PSA 189.48, QED 0.11
Compound (SMILES): COC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LPMYMQCMDMYOIV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 406.61, ALogP 5.33, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LKKXBMNQCDPZQH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 420.64, ALogP 5.72, HBA 3, HBD 2, PSA 67.43, QED 0.28
Compound (SMILES): CCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NXGNORLTGJZGBQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.67, ALogP 6.11, HBA 3, HBD 2, PSA 67.43, QED 0.24
Compound (SMILES): C=CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GQVANDSSNAAGEB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 432.65, ALogP 5.88, HBA 3, HBD 2, PSA 67.43, QED 0.19
Compound (SMILES): C#CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: SNVHWMYMDCZJJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 430.63, ALogP 5.33, HBA 3, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): CC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: PLYDUKKPAOVOGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 434.67, ALogP 6.11, HBA 3, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): CCCCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LVDWKYLLAAFQOW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.69, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.21
Compound (SMILES): CCC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: DCVGIVBKUXTIDT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 448.69, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): CC(CCN(C)Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: NGVZNUKOMGCFRY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain homogenate
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 329.49, ALogP 5.98, HBA 1, HBD 0, PSA 3.24, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1
InChIKey: BZMXPSQKENOGDN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.51, ALogP 1.96, HBA 6, HBD 2, PSA 96.43, QED 0.53
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3ccccc32)CN1)N1CCSC1
InChIKey: LBYXBJFNOYPLBF-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 736.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 303.43, ALogP 1.31, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCN2[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: POUYADMPVHGEEI-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 378.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 333.46, ALogP 1.32, HBA 5, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCc3cc(F)ccc32)CN1)N1CCSC1
InChIKey: OQIOHISFOWDJQG-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 562.8 nM (pChEMBL 6.25)
Descriptors: MW 321.42, ALogP 1.45, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC
InChIKey: DNEZZJCGSKXMTP-DHRITJCHSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells in presence of varying MgATP levels by double coupled assay
Measurement: Ki = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 521.62, ALogP 5.16, HBA 8, HBD 1, PSA 83.09, QED 0.22
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIKey: BCBVPTZIDSXEEJ-DHDCSXOGSA-N
Target: Shikimate kinase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56073
Assay: Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells in presence of varying MgATP levels by double coupled assay
Measurement: Ki = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 522.14, ALogP 5.18, HBA 4, HBD 2, PSA 99.85, QED 0.36
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)nc1
InChIKey: OFIKATYTXHUVBY-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9
Measurement: IC50 = 3735 nM (pChEMBL 5.429999828338623)
Descriptors: MW 303.39, ALogP 0.63, HBA 6, HBD 2, PSA 81.05, QED 0.85
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCSC1
InChIKey: GTTPYCGIEGLJPF-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 4687 nM (pChEMBL 5.329999923706055)
Descriptors: MW 186.28, ALogP 0.27, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: MZGJHBJKODTIQM-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 299.37, ALogP 2.8, HBA 4, HBD 1, PSA 39.72, QED 0.92
Compound (SMILES): N#Cc1ccc(CN[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: RGFGJCQSMFQBDA-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 678.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 316.43, ALogP 0.91, HBA 5, HBD 2, PSA 68.16, QED 0.86
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ZHTDDOWJIRXOMA-YVEZLPLXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.37, ALogP 3.25, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]Way100635 from human recombinant 5-HT1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1ccc2cc3c4c(cc(OC)c(OC)c4c2c1)C(=O)N3
InChIKey: OQKGOEOSXXHWFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 404.8 nM (pChEMBL 6.389999866485596)
Descriptors: MW 309.32, ALogP 3.58, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): Cc1[nH]ccc(=O)c1Cc1c(Cl)cccc1Cl
InChIKey: ATYBYNDJBFVIJY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 268.14, ALogP 3.58, HBA 1, HBD 1, PSA 32.86, QED 0.89
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)CCP(=O)(O)O)cc1
InChIKey: CSAPJUDXEBTDJR-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 370.43, ALogP 3.42, HBA 3, HBD 4, PSA 112.65, QED 0.33
Compound (SMILES): CCCCCCCCc1cccc(NC[C@H](N)CCP(=O)(O)O)c1
InChIKey: IOUZDCFTAPUCET-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.45, ALogP 3.9, HBA 3, HBD 4, PSA 95.58, QED 0.32
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br
InChIKey: UVSVTDVJQAJIFG-VURMDHGXSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3 in presence of 25 uM ATP
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 360.01, ALogP 3.51, HBA 3, HBD 2, PSA 73.12, QED 0.48
Compound (SMILES): CCCCCCCCc1cccc(NC(=O)[C@H](N)COP(=O)(O)O)c1
InChIKey: MRUSUGVVWGNKFE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): Cn1c(S)nc2ccccc21
InChIKey: CDNHLXOFELOEOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 164.23, ALogP 1.86, HBA 3, HBD 1, PSA 17.82, QED 0.59
Compound (SMILES): CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1
InChIKey: FMLHSOGKNHADEE-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from human S1P1 receptor expressed in HEK293T cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.43, ALogP 3.42, HBA 3, HBD 4, PSA 112.65, QED 0.33
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1
InChIKey: MYSPJHRAIVKWQS-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [32P]S1P from human S1P1 receptor expressed in HEK293T cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)CCP(=O)(O)O)cc1
InChIKey: SVRDRLVEBSVBGO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Activity at human S1P3 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 398.48, ALogP 4.2, HBA 3, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)CC(F)OP(=O)(O)O)cc1
InChIKey: AOBJVCONKJVQNW-MRTLOADZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Activity at human S1P3 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.47, ALogP 4.43, HBA 4, HBD 4, PSA 121.88, QED 0.24
Compound (SMILES): CCCCCCc1ccc(OC[C@@H](N)CCP(=O)(O)O)cc1
InChIKey: WHPOXXOGXRRLNK-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 329.38, ALogP 3.08, HBA 3, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CCCCCCc1ccc(OC[C@H](N)CCP(=O)(O)O)cc1
InChIKey: WHPOXXOGXRRLNK-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Activity at human S1P3 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.38, ALogP 3.08, HBA 3, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
InChIKey: PFXGXKFPTAJYHV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AUR2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.27, ALogP 2.98, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: DBDVPOWGJBLQMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.05, ALogP 4.61, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): CCOC(=O)C12CC1/C(=N/O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: NIJFRYNRMDOHQG-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 416.93, ALogP 3.05, HBA 5, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: KZCCOJSSVNZXEE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.95, ALogP 3.15, HBA 5, HBD 1, PSA 61.34, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: ADWVFVWRGKYLDS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.33, ALogP 3.32, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3n2)CC1
InChIKey: MJIPCUCCHJCHRN-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.97, ALogP 4.99, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: CTMZIBQWOSJUMY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 529.5, ALogP 4.72, HBA 5, HBD 2, PSA 70.13, QED 0.34
Compound (SMILES): CO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1
InChIKey: CNNZLFXCUQLKOB-BMRADRMJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from human mGluR5 receptor expressed in L (tk-) cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 240.31, ALogP 2.85, HBA 3, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: CJTUBZULFXKTAT-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: XFHBFOSBGWDTRO-KZYPOYLOSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CC1COCC(C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OZZZDHQUSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-RJUBDTSPSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: LQXIUDABUZYCGU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 1.87, HBA 5, HBD 2, PSA 101.57, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2/C1=N/c1ccccc1
InChIKey: XHQFUPTZQYGGHC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 222.25, ALogP 2.76, HBA 2, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: RVKPGECPCLBLDB-GOSISDBHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.43, ALogP 3.19, HBA 4, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: VKFNDAOTTJONML-LJQANCHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.46, ALogP 3.58, HBA 4, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIKey: VWKXFDZWHLCIIU-MRXNPFEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: BUKCBCDGRPOFJP-MRXNPFEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)P(=O)(O)O
InChIKey: NZKKRYAESABOSS-MRXNPFEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1)P(=O)(O)O
InChIKey: BGBWSADVPWNBME-MRXNPFEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)c1
InChIKey: WNLZTTHHHYZJMB-QGZVFWFLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(CCc2ccccc2)cc1)P(=O)(O)O
InChIKey: FHZGYMLWCVBBPM-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.43, ALogP 2.91, HBA 3, HBD 3, PSA 103.7, QED 0.59