lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(P(=O)(OCC2CCCCC2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: KMYAHTGTYRRWEK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 458.5, ALogP 4.04, HBA 5, HBD 2, PSA 88.1, QED 0.37
Compound (SMILES): O=C(Cc1ccncc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RLYXXIQMNMOLJZ-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Gln165Ala mutant type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 547.5, ALogP 6.07, HBA 3, HBD 2, PSA 74.85, QED 0.25
Compound (SMILES): O=c1cc(N2CCOCC2)oc2ccccc12
InChIKey: QNFWERYZJLBANZ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 by RIA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 231.25, ALogP 1.63, HBA 4, HBD 0, PSA 42.68, QED 0.75
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YYQQCCCNHSMMAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: NEKNFURZHOMGBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 436.38, ALogP 3, HBA 6, HBD 6, PSA 173.26, QED 0.32
Compound (SMILES): CCCc1c(OCCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: LYGAMWGAJBJZIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: KQAUZBBJUMKUBZ-AMLGIXIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 441.58, ALogP 4.19, HBA 4, HBD 3, PSA 60.52, QED 0.57
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S
InChIKey: CIBWTVPKMCZJJE-XGICHPGQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 350.38, ALogP 2.71, HBA 7, HBD 0, PSA 81.91, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(/C=C\I)cc1)N2
InChIKey: GZWPHROGQGOESZ-SYEBVZJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro competitive binding versus [3H]- nisoxatine in murine kidney cells transfected with cDNA for human norepinephrine transporter (NET)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): O=CN[C@@]12Cc3c(n(CCCF)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: OGZRDZOVPFECSZ-FKKYHJNPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 501.6, ALogP 4.16, HBA 5, HBD 2, PSA 66.73, QED 0.48
Compound (SMILES): Fc1ccc(CN2CCC(CNOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VXIRNZHRQNADGN-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity at norepinephrine transporter (NET) in rat striatum, using [3H]- nisoxatine as radioligand
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.53, ALogP 5.35, HBA 3, HBD 1, PSA 24.5, QED 0.51
Compound (SMILES): C/C(=C1/SC(=S)N(CC(=O)O)C1=O)c1ccc(-c2ccccc2)cc1
InChIKey: ODHNFKPWOWACHA-ATVHPVEESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 369.47, ALogP 4.03, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: SOLYWHPCUILIER-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 455.6, ALogP 4.58, HBA 4, HBD 3, PSA 60.52, QED 0.53
Compound (SMILES): CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(OC)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: RPOLGBPKNUMVDY-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 2679 nM (pChEMBL 5.570000171661377)
Descriptors: MW 455.6, ALogP 4.49, HBA 4, HBD 2, PSA 49.52, QED 0.6
Compound (SMILES): FC(F)(F)c1cccc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIKey: FWWHAAGOCFCRFY-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Gln165Ala mutant type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 451.53, ALogP 6.52, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2
InChIKey: KVTYWHGIZSCFLG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.52, ALogP 5.55, HBA 7, HBD 3, PSA 130.36, QED 0.22
Compound (SMILES): NNC(=O)c1ccccc1S
InChIKey: HEEFKHNBQNJSOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method (experiment 2)
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 168.22, ALogP 0.58, HBA 3, HBD 3, PSA 55.12, QED 0.25
Compound (SMILES): CCOP(=O)(c1cccs1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: HFCXLBPJFPHTAN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 366.38, ALogP 2.54, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCOP(=O)(c1ccc(N)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: XRIFBRFEZLXEFP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 375.37, ALogP 2.06, HBA 5, HBD 3, PSA 104.89, QED 0.32
Compound (SMILES): CCOP(=O)(c1ccncc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RLVHPDACJUGNSL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 361.34, ALogP 1.87, HBA 5, HBD 2, PSA 91.76, QED 0.48
Compound (SMILES): Fc1ccc(CN2CCC(CCNC(c3ccccc3)c3ccccc3)CC2)cc1F
InChIKey: YRINJANLFJZAOU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity at norepinephrine transporter (NET) in rat striatum, using [3H]- nisoxatine as radioligand
Measurement: IC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 420.55, ALogP 5.95, HBA 2, HBD 1, PSA 15.27, QED 0.48
Compound (SMILES): CC(C)CC(S)CC(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: RIDPKPDSZKQZEK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human recombinant ACE by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.43, ALogP 2.53, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): O=CN[C@@]12Cc3c(n(CCF)c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: FVJKGTJAWSOAJN-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.58, ALogP 3.77, HBA 5, HBD 2, PSA 66.73, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)C(=O)NO)c1ccccc1
InChIKey: XVXXOYBXUAACNT-YWZLYKJASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.45, ALogP 2.25, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): CN(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)NO
InChIKey: AIDZFVBIMNVQQY-LBPRGKRZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.33, ALogP -0.21, HBA 4, HBD 4, PSA 114.53, QED 0.35
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C3CCC(=O)O3)c2)cc(-c2ccccc2O)nc1N
InChIKey: DRXDUHAQLNLLGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human Syk
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.42, ALogP 3.22, HBA 7, HBD 3, PSA 138.33, QED 0.56
Compound (SMILES): CCn1nc(-c2ccc(CN)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: YJMFAXOJBXHJLD-GTXBZULCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 583.82, ALogP 5.96, HBA 6, HBD 2, PSA 87.62, QED 0.31
Compound (SMILES): O=C(NO)/C(CC(=O)c1ccc(O)cc1O)=N\O
InChIKey: JKYBEBNHZKPBNE-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by strand transfer in vitro assay (experiment 1)
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 254.2, ALogP 0.01, HBA 7, HBD 5, PSA 139.45, QED 0.17
Compound (SMILES): CCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(OC)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: BSBAARDUXYFUGY-FKKYHJNPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 1784 nM (pChEMBL 5.75)
Descriptors: MW 469.63, ALogP 4.88, HBA 4, HBD 2, PSA 49.52, QED 0.54
Compound (SMILES): O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C12CCN(CC1)CC2
InChIKey: MITDQFYCYRHNBC-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Gln165Ala mutant type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.56, ALogP 5.92, HBA 3, HBD 2, PSA 65.2, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCC2=CCCc3c(OC)cccc32)CC1
InChIKey: GNEXYDKXZDQGAN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/CCN2CCN(CC/N=C/c3cccc([N+](=O)[O-])c3O)C2c2cccc([N+](=O)[O-])c2O)c1O
InChIKey: XGIUKPGAMWNKBH-LPHFKDDMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 593.55, ALogP 3.38, HBA 13, HBD 3, PSA 221.31, QED 0.16
Compound (SMILES): O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(C(=O)O)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIKey: KTOSNPAYUHDROQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 512.21, ALogP 2.2, HBA 14, HBD 2, PSA 333.44, QED 0.36
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccs2)[C@H](O)C[C@@H]1O
InChIKey: KVSLCHMLOXAYQJ-JRACIQGZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity for Prostanoid EP2 receptor expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.61, ALogP 3.76, HBA 6, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(/C=C/I)cc1)N2
InChIKey: GZWPHROGQGOESZ-PHHAAFCNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro competitive binding versus [3H]- nisoxatine in murine kidney cells transfected with cDNA for human norepinephrine transporter (NET)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C1CCCCC1)C1CCCCC1
InChIKey: VXKJDJXYEUSNAZ-WMXVFIPBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was evaluated for its inhibitory activity against human neuropeptide Y2 receptor expressing LN319 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1727.01
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc[nH]1
InChIKey: ISDNXPQCMNXNMI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.23, ALogP 2.08, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CC/C=C2\CCCc3ccccc32)CC1
InChIKey: NWZQVOAMBHTGNW-SRZZPIQSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: PUETUDUXMCLALY-HOTGVXAUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 50120 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.42, ALogP 2.12, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(F)c2)[C@H](O)C[C@@H]1O
InChIKey: YTZPMGSDIYCPCW-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity for Prostanoid EP2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.57, ALogP 3.84, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCOP(=O)(c1ccccc1F)N1Cc2ccccc2CC1C(=O)NO
InChIKey: PIHNCDLSZQOOPU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C1CCCCC1
InChIKey: OQSNVRFGVWUATM-TZLXLKJSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was evaluated for its inhibitory activity against human neuropeptide Y2 receptor expressing LN319 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1700.97
Compound (SMILES): NNC(=O)c1ccccc1O
InChIKey: XSXYESVZDBAKKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by integration method (experiment 2)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 152.15, ALogP 0, HBA 3, HBD 3, PSA 75.35, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccccc1O
InChIKey: OMCYEZUIYGPHDJ-OQLLNIDSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(Cc2ccc(N(C)C)c(Cl)c2)cc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: UMQZVYZQZNXPGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 316.88, ALogP 4.84, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): O=C1OC[C@H](Cc2ccc(O)c(O)c2)[C@H]1Cc1ccc(O)c(O)c1
InChIKey: NXJDDTDNGCHIGR-QWHCGFSZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 330.34, ALogP 2.08, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: VFUIUWFGLWYTFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 445.52, ALogP 6.38, HBA 5, HBD 1, PSA 81.79, QED 0.27
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: WHSSPKJMHSINQB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccn3)CC1)CCC2
InChIKey: NXLCQCUSLGWBEP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: SJOPMJOBJHEHPB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 487.6, ALogP 7.05, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Clc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1Cl
InChIKey: MKONYSHULTYBAP-PKHIMPSTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)(C)C
InChIKey: UOAQMUMUMLWAOF-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1393 nM (pChEMBL 5.860000133514404)
Descriptors: MW 283.38, ALogP 3.07, HBA 5, HBD 2, PSA 82.75, QED 0.72
Compound (SMILES): COc1cc(CCCC2CCc3nc(N)nc(N)c32)cc(OC)c1OC
InChIKey: KMGSMVQZXMWFBL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Compound was tested for inhibition activity against Toxoplasma gondii (Toxoplasma gondii) Dihydrofolate reductase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.44, ALogP 2.72, HBA 7, HBD 2, PSA 105.51, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)NO
InChIKey: JAWBGTRXBCUBLS-JTQLQIEISA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 279.3, ALogP -0.69, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: LWQVGCDPZDYMHI-BBRMVZONSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.39, ALogP 1.1, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): c1ccc(C2CN3CCCCC3c3ccccc32)cc1
InChIKey: RDHQAERKGRHFCB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 263.38, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O
InChIKey: YLOYKYXNDHOHHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 374.35, ALogP 2.55, HBA 8, HBD 3, PSA 130.36, QED 0.42
Compound (SMILES): CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2
InChIKey: ZSMRNRJMUKTCNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 398.46, ALogP 5.53, HBA 6, HBD 2, PSA 93.06, QED 0.26
Compound (SMILES): CN(C)C[C@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-NXDIHJKXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2cc(N)ccc2CC1C(=O)NO
InChIKey: DPQCHTZYBRQXQC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.39, ALogP 2.06, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc2cc(S(=O)(=O)O)ccc12
InChIKey: CURUHHBCJWGOPD-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 15640 nM (pChEMBL 4.809999942779541)
Descriptors: MW 265.29, ALogP 2.04, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): CCOP(=O)(c1cccc(F)c1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: KADFIIKJGHEHDF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1F
InChIKey: LURXXDDCAZBYBX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity at norepinephrine transporter (NET) in rat striatum, using [3H]- nisoxatine as radioligand
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.53, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2CC1C(=O)NO
InChIKey: OHBFRMUALPHZIT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 429.41, ALogP 2.96, HBA 5, HBD 3, PSA 103.89, QED 0.32
Compound (SMILES): CCCc1c(OCCOc2ccc(CCCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: XNGZNUAVYKUZJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CCCc1c(OCCCOc2ccc(/C=C/C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: QNBSPVOSPHERSL-SFQUDFHCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.53, ALogP 6.39, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): CCCc1c(OCCCOc2ccccc2CCC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: YDLAEFLPWVIEGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki > 33330 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CCCc1c(OCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: ZJUYZSAJCQSEPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YBCRBLDQMPYCRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
InChIKey: MLYYVTUWGNIJIB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.52, ALogP -0.64, HBA 12, HBD 2, PSA 156.09, QED 0.41
Compound (SMILES): CCCc1c(OCCCCOc2ccc(OC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YJTYFVIOMCEYTG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.6, ALogP 6.93, HBA 6, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): O=C(CN1CCOCC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MXOFDARLDVKZQB-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Gln165Ala mutant type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.52, ALogP 4.77, HBA 4, HBD 2, PSA 74.43, QED 0.37
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)O)c(O)c(C(=O)O)c(C)c1O2
InChIKey: VEGGRTFDFMUBPD-ONEGZZNKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 472.36, ALogP 2.23, HBA 10, HBD 4, PSA 193.96, QED 0.21
Compound (SMILES): COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)cc(O)c(C=O)c1O2
InChIKey: HTAATVDZOHXHBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against disintegration (reversal of strand transfer)of HIV-1 integrase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 372.33, ALogP 2.95, HBA 8, HBD 2, PSA 119.36, QED 0.47
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2
InChIKey: FOKAHYDSEWGOHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against disintegration (reversal of strand transfer)of HIV-1 integrase
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 358.3, ALogP 2.86, HBA 7, HBD 3, PSA 130.36, QED 0.42
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1CCCC1C(=O)NO
InChIKey: MDDQQIMYYBMNMU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 328.31, ALogP 1.52, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RBLCSCFFNCADJO-UEEDVJNSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: CCIGYTQGGWYUNA-LELZANKISA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity for Prostanoid EP2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.51, ALogP 2.99, HBA 5, HBD 4, PSA 107.22, QED 0.38
Compound (SMILES): CCCc1c(OCCCCOc2ccc(/C=C/C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: XGUIGUUQJRJNFL-QGOAFFKASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 471.55, ALogP 6.78, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): CCCc1c(OCCCCOc2ccccc2CC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: QALKNNRYYQXXEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: KPNHRZBBKFZVMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.4, ALogP 3.85, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CNc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: LVILSLBAZNNJIT-VCDOQTMRSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity for Prostanoid EP2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.52, ALogP 3.02, HBA 5, HBD 5, PSA 110.02, QED 0.33
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: CHDOVUGJRCWTAC-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity for Prostanoid EP2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.58, ALogP 3.7, HBA 5, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-XRHLQHRESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CCCSCCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: DQVXWTOGGHLRKE-BWECXMPQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 529.75, ALogP 5.7, HBA 5, HBD 3, PSA 60.52, QED 0.31
Compound (SMILES): CCCc1c(OCCCCOc2cccc(OCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: AMWQWEAPDPIRRQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 475.54, ALogP 6.15, HBA 6, HBD 1, PSA 91.02, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cc(Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: HWPJOGXDDWSUFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 380.23, ALogP 2.32, HBA 10, HBD 2, PSA 213.02, QED 0.55
Compound (SMILES): O=C1OC2C(O)COC2(O)C1(O)Cc1cc(O)c(O)c(Br)c1Br
InChIKey: KYQGDJSJCJZIAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.04, ALogP -0.1, HBA 8, HBD 5, PSA 136.68, QED 0.31
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccccn2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: TZNUGSCRBFBAFR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 467.46, ALogP 3.1, HBA 6, HBD 2, PSA 100.99, QED 0.3
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CO)c1
InChIKey: YHRRFPHKXXYHDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1CO
InChIKey: CZOUTEDNZRYTGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(SCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: AMNJEUCLKUVQHU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 412.6, ALogP 4.64, HBA 5, HBD 0, PSA 24.94, QED 0.66
Compound (SMILES): COc1ccc2c(c1)C(CCCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: OKYMMNZLKVUQRW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 408.59, ALogP 5.12, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): CCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: FLQPZWGQFMSPBG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) for cytochrome P450 19A1 with androstenedione
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 244.29, ALogP 1.31, HBA 3, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: TXTQURPQLVHJRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 202.19, ALogP 0.24, HBA 4, HBD 1, PSA 103.3, QED 0.55
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCOC(=O)Nc1ccccn1
InChIKey: MRZPJCAABGPJED-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 681.73, ALogP 5.68, HBA 12, HBD 2, PSA 176.64, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCOC(=O)Nc1ccccc1
InChIKey: DTDRDEIFMKNNTL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 680.74, ALogP 6.29, HBA 11, HBD 2, PSA 163.75, QED 0.14
Compound (SMILES): CCCCNC(=O)OCC#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: UUIMPPMXRVSIPX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 660.75, ALogP 5.57, HBA 11, HBD 2, PSA 163.75, QED 0.13
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21
InChIKey: PXONMVAMARNSJO-RXYYUPRCSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C gamma
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.66, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: PKQIJKCKDMECHH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 779.89, ALogP 5.96, HBA 13, HBD 2, PSA 186.39, QED 0.11
Compound (SMILES): CCCc1c(OCCCCOc2ccc(OC(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: OMZLWUCIRCWAKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 489.57, ALogP 6.54, HBA 6, HBD 1, PSA 91.02, QED 0.21
Compound (SMILES): CCOP(=O)(c1ccc(F)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: NQYWUYPYYFALAI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCOP(=O)(c1ccc(C)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: USYXNFCQBGQYRW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.38, ALogP 2.78, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCOP(=O)(/C=C/c1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: IAZFWEJODMHVIO-OUKQBFOZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 386.39, ALogP 3.82, HBA 4, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC/C=C2\CCCc3c(OC)cccc32)CC1
InChIKey: KUQPEURUYNWBAE-AWQFTUOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as radioligand
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: VKZGOHFGTOOZHY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 712.85, ALogP 4.49, HBA 12, HBD 2, PSA 171.17, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: YLMSOIIFAYJNMX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 667.81, ALogP 5.53, HBA 10, HBD 2, PSA 158.7, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1cccs1
InChIKey: AEDJOIBTFWFFLB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 659.81, ALogP 5.28, HBA 11, HBD 2, PSA 158.7, QED 0.16
Compound (SMILES): CCCc1c(OCCCOc2ccc(OC(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: WELKFNXQERYWJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 475.54, ALogP 6.15, HBA 6, HBD 1, PSA 91.02, QED 0.25
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: RAQQNCJUGFKYOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 461.51, ALogP 5.76, HBA 6, HBD 1, PSA 91.02, QED 0.27
Compound (SMILES): CCOP(=O)(c1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: MXGYLPKHTGTZKG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.35, ALogP 2.47, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): CCOCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: GMNFREWQYNXZAF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 434.43, ALogP 2.5, HBA 6, HBD 2, PSA 97.33, QED 0.27