lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cccc1-c1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: QPJIMIBFHORPSY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 466.5, ALogP 6.41, HBA 4, HBD 1, PSA 37.63, QED 0.33
Compound (SMILES): Cc1cc(C(=O)Nc2cccn([C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@H](/C=C/C(=O)OC(C)C)C[C@@H]3CCNC3=O)c2=O)no1
InChIKey: IDEQIHVMYCERBI-QNSPMPMTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 1A)
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 625.63, ALogP 2.98, HBA 9, HBD 3, PSA 161.63, QED 0.2
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)c2cc(C)on2)c1=O
InChIKey: DMEUCWDOSVXQPQ-VVVXHSQNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 1A)
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 611.6, ALogP 2.59, HBA 9, HBD 3, PSA 161.63, QED 0.21
Compound (SMILES): Cc1c(COc2ccc(Cl)cc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: CMIBLDCMENOSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.97, ALogP 6.23, HBA 4, HBD 0, PSA 48.3, QED 0.34
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PHYBBVYOJUKUNL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.54, ALogP 3.24, HBA 6, HBD 1, PSA 101.78, QED 0.26
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3Cl)CC2)c2ccc(C)cc2)cc1
InChIKey: CXSHNGLATCDICJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 500.09, ALogP 6.15, HBA 3, HBD 1, PSA 56.13, QED 0.38
Compound (SMILES): CC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C
InChIKey: YUCVUYSGTNTGJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.43, ALogP 4.2, HBA 4, HBD 0, PSA 56.14, QED 0.65
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCOC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: CVMHORUIZZDBSL-GKQHHHCTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 575.58, ALogP 6.02, HBA 6, HBD 0, PSA 59.08, QED 0.26
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: SEKGPRMGBHNTFK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 465.64, ALogP 5.5, HBA 3, HBD 1, PSA 56.13, QED 0.45
Compound (SMILES): OC(CN(Cc1cccc(-c2ncccc2C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: PBVAWTKZBPADBB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 532.48, ALogP 7.49, HBA 4, HBD 1, PSA 45.59, QED 0.24
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: AADBHVDMLFAXQC-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 499.58, ALogP 4.71, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: LGOIHIKKLMYNBC-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.6, ALogP 4.44, HBA 4, HBD 1, PSA 76.44, QED 0.56
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: QUEBXCYEKJNKLS-HSZRJFAPSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro antagonism at Alpha-1B adrenergic receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 492.57, ALogP 4.1, HBA 4, HBD 2, PSA 85.23, QED 0.57
Compound (SMILES): Oc1ccc(CCCNCCCCc2ccccc2)cc1
InChIKey: NXJFACHOHAZIMY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 283.41, ALogP 3.94, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC
InChIKey: APNNSBJHVTUORL-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity towards dopamine receptor D2 in striatal membranes, using [3H]- spiperone as radioligand in the presence of sodium chloride
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 418.28, ALogP 2.52, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): COc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(C)cc2)c2ccc(C)cc2)CC1
InChIKey: CGCLDRKORPAFBZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.67, ALogP 5.51, HBA 4, HBD 1, PSA 65.36, QED 0.4
Compound (SMILES): COc1ccc(Oc2cccc(C(CC(=O)NO)S(=O)(=O)c3ccc(OC)c(OC4CCCC4)c3)c2)cc1
InChIKey: OHZWWRAGTGIQOP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.62, ALogP 5.23, HBA 8, HBD 2, PSA 120.39, QED 0.25
Compound (SMILES): COc1ccc(N)cc1
InChIKey: BHAAPTBBJKJZER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 123.15, ALogP 1.28, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(F)cc2)cc1
InChIKey: YCLOTKFQHKQHJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.43, ALogP 3.7, HBA 4, HBD 1, PSA 76.37, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2cccc(OCc3ccccc3)c2)cc1OC1CCCC1
InChIKey: UBTDNVISINZMMM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.62, ALogP 5.01, HBA 7, HBD 2, PSA 111.16, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(OCc3ccccc3)cc2)cc1OC1CCCC1
InChIKey: CSLQYGQMUXSECS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.62, ALogP 5.01, HBA 7, HBD 2, PSA 111.16, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChIKey: RRRUXBQSQLKHEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 381.26, ALogP 4.97, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCN(C)C(=O)OCc2ccccc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: MMVAAAGUQUNADB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.63, ALogP 3.71, HBA 8, HBD 2, PSA 131.47, QED 0.31
Compound (SMILES): CS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIKey: UBQFBYMIHFXWBF-YTCPBCGMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Compound was measured for the inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 703.8, ALogP 2.84, HBA 7, HBD 7, PSA 220.78, QED 0.08
Compound (SMILES): CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 188.18, ALogP 1.72, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccc(Oc3ccccc3)cc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: OFWLISQOQVGMBV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.65, ALogP 5.48, HBA 7, HBD 2, PSA 111.16, QED 0.23
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2ncc(-c3ccccc3)n2)cccc1N(C)C
InChIKey: IJCSMICAOAEMOB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 450.59, ALogP 4.79, HBA 6, HBD 2, PSA 84.31, QED 0.39
Compound (SMILES): CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-WDEREUQCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Binding affinity (Ki) at calf intestinal Adenosine deaminase
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccc(OCc3ccccc3)cc2)CC(=O)NO)cc1OC
InChIKey: DFMJZEAMRUGHGU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.59, ALogP 3.95, HBA 7, HBD 2, PSA 111.16, QED 0.29
Compound (SMILES): Cc1c(C(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: DITSXUUEJDNZAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.4, ALogP 4.74, HBA 4, HBD 0, PSA 56.14, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)n2-c2ccc(F)cc2)cc1
InChIKey: IVKBVCOEPQLLGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.37, ALogP 4.71, HBA 3, HBD 0, PSA 39.07, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: MSGXHTVUTKOMNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.37, ALogP 3.69, HBA 3, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccccc2OCc2ccccc2)cc1OC1CCCC1
InChIKey: PSHCHUIVTMBGMR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.62, ALogP 5.01, HBA 7, HBD 2, PSA 111.16, QED 0.27
Compound (SMILES): CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
InChIKey: XCGYUJZMCCFSRP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 1.81, HBA 5, HBD 3, PSA 87.43, QED 0.56
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCC(CNC(=O)c5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: QGIQDOYBACRUDW-MEKGRNQZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition plasmin in human mast cells
Measurement: Ki = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 716.88, ALogP 4.2, HBA 8, HBD 6, PSA 217.02, QED 0.15
Compound (SMILES): CN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC1CCCCC1
InChIKey: QOWNCIVDLGZPNQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.61, ALogP 5.54, HBA 5, HBD 2, PSA 71.42, QED 0.41
Compound (SMILES): CCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: VYWKZXUTPFZFLB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 421.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): CCCCCNC(=O)Nc1c(NCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIKey: NMLREFBZXBPANR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 462.64, ALogP 5.74, HBA 5, HBD 3, PSA 74.22, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2cccc(Oc3ccccc3)c2)cc1OC1CCCC1
InChIKey: LZZFXVQBLDVWTK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.6, ALogP 5.22, HBA 7, HBD 2, PSA 111.16, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2cc(OC)cc(OC)c2)cc(OC)c1
InChIKey: PVCLRSRSMZBWMF-AATRIKPKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2nc3ccccc3n2)cccc1N(C)C
InChIKey: VLKPZPIMEYVDQR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 424.55, ALogP 4.28, HBA 6, HBD 2, PSA 84.31, QED 0.45
Compound (SMILES): CCCCCNC(=O)Nc1c(SCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIKey: QNPISZGNCXWJBI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 479.69, ALogP 6.42, HBA 5, HBD 2, PSA 62.19, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccc(OCc3ccccc3)cc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: XHVNEGKHXFCMFM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.68, ALogP 5.27, HBA 7, HBD 2, PSA 111.16, QED 0.22
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: FZEBPJBRDFXKIH-HNNXBMFYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.31, ALogP 2.34, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(C)=O)cc2)cc1
InChIKey: VJZKDNLUHNLJEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.41, ALogP 4.37, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): CN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC1CCCC1
InChIKey: MSLBOGVJFFFZOS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 2, PSA 71.42, QED 0.45
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
InChIKey: TVPFKRZTBLHFFW-JXMROGBWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.44, ALogP 3.13, HBA 4, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)cc2O)cc(OC)c1
InChIKey: IBVZKTRMHHMIIS-SNAWJCMRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCNCCc2ccccc2)cccc1N(C)C
InChIKey: OCJBFQGTZBBHON-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 426.61, ALogP 4.67, HBA 4, HBD 3, PSA 65.63, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@@H](NCc3ccnc4ccccc34)C[C@@H]2Cc2ccccc2)c1
InChIKey: WQZUOBIIPDZRJP-IZLXSDGUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for inhibition of NK1 receptor from gerbil midbrain
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.63, ALogP 5.86, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CC(=O)c1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RYVHHALBIZKVNF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.44, ALogP 4.06, HBA 4, HBD 0, PSA 56.14, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC1CCCC1
InChIKey: SNKXLTDCGDAPHC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.64, ALogP 3.81, HBA 7, HBD 2, PSA 122.24, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)CC(C)C)cc1OC1CCCC1
InChIKey: PYGGWLWYZUEZDS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 3.1, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): CCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: CPQOAVVNIOSBCP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.39, ALogP 1.54, HBA 6, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: JULPDIIDMNHGEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.43, ALogP 4.16, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1)c1cc(O)nc2ccccc12
InChIKey: XUVYYIIVCVDGFW-XZOQPEGZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for inhibition of [125I]eledoisin radioligand binding to NK3 receptor from gerbil cortex
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 601.55, ALogP 6.62, HBA 4, HBD 2, PSA 82.53, QED 0.25
Compound (SMILES): CCCCCNC(=O)Nc1cccc(OCCCn2cnc(-c3ccccc3)c2C)c1N(C)C
InChIKey: LRVUGZAEMOZNTD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 463.63, ALogP 5.71, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)CC(C)C)cc1OC
InChIKey: CKVQEICURFVZKI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.42, ALogP 1.79, HBA 6, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): CCOc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3C)cccc2n1C
InChIKey: OYGXRMUXXLTYPE-NBVRZTHBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 583.69, ALogP 4.32, HBA 7, HBD 2, PSA 114.79, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(OC)n4C)c2C)cc1
InChIKey: SQIANEOMJSGANJ-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 569.66, ALogP 3.93, HBA 7, HBD 2, PSA 114.79, QED 0.28
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(OC)n4C)c2Cl)cc1
InChIKey: ICUSFEPUBLCDSF-XNTDXEJSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 610.5, ALogP 4.62, HBA 7, HBD 2, PSA 114.79, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(N(C)C)n4C)c2C)cc1
InChIKey: MKFKIDJMFXAQFH-NBVRZTHBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 582.71, ALogP 3.99, HBA 7, HBD 2, PSA 108.8, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(NC)n4C)c2C)cc1
InChIKey: LJIWXRWHECFROH-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 568.68, ALogP 3.96, HBA 7, HBD 3, PSA 117.59, QED 0.25
Compound (SMILES): CCCCn1c(C)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: OUUDUJHEKZLJJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.42, ALogP 3.67, HBA 3, HBD 0, PSA 39.07, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1C(C)C
InChIKey: ZPVZFEZZZNFBNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.39, ALogP 3.45, HBA 3, HBD 0, PSA 39.07, QED 0.86
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1C1CCCCC1
InChIKey: ODRFJVIOUFCXSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.45, ALogP 4.37, HBA 3, HBD 0, PSA 39.07, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIKey: WFGUZIQCDFNMEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.4, ALogP 4.88, HBA 3, HBD 0, PSA 39.07, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: VKXXAEDUKIIITF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.41, ALogP 3.86, HBA 3, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): CCCCCNC(=O)Nc1ccc(OCCCn2cnc(-c3ccccc3)c2C)cc1N(C)C
InChIKey: YHSPVQDSCXFQQU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 463.63, ALogP 5.71, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
InChIKey: LPUDGHQMOAHMMF-JBACZVJFSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of Neutral endopeptidase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.69, ALogP 0.32, HBA 8, HBD 7, PSA 225.22, QED 0.12
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: IWZVXVSSPAXLLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.31, ALogP 2.39, HBA 2, HBD 1, PSA 49.93, QED 0.87
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(CCF)cc(OC)c1OC
InChIKey: ARAWZUUSXRTRLM-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity towards dopamine receptor D2 in striatal membranes, using [3H]- spiperone as radioligand in the presence of sodium chloride
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 338.42, ALogP 2.43, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(CCCF)cc(OC)c1OC
InChIKey: CUVDIPGTXCBTQZ-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity towards dopamine receptor D2 in striatal membranes, using [3H]- spiperone as radioligand in the presence of sodium chloride
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 368.45, ALogP 2.53, HBA 5, HBD 2, PSA 71.03, QED 0.7
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1C[C@H](c2ccccc2)c2ccccc2S1
InChIKey: JGLLHUJRQIQLNY-IFMALSPDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1A adrenergic receptor
Measurement: Kd = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.59, ALogP 5.37, HBA 5, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: GOTYRUGSSMKFNF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CBRN (unknown origin) incubated for 60 mins by lenalidomide displacement assay
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 259.26, ALogP 0.03, HBA 4, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: CRDCKDWZBHLFAS-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity towards dopamine receptor D2 in striatal membranes, using [3H]- spiperone as radioligand in the presence of sodium chloride
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 352.45, ALogP 2.82, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2S1
InChIKey: JGLLHUJRQIQLNY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1A adrenergic receptor
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 435.59, ALogP 5.37, HBA 5, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1C[C@H](c2ccccc2)c2ccccc2O1
InChIKey: DASDCIRXSWKVTA-RBBKRZOGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1A adrenergic receptor
Measurement: Kd = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 419.52, ALogP 4.66, HBA 5, HBD 1, PSA 48.95, QED 0.51
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(CCF)cc(OC)c1OC
InChIKey: NCDPKFAUDDDXBP-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity towards dopamine receptor D2 in striatal membranes, using [3H]- spiperone as radioligand in the presence of sodium chloride
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 354.42, ALogP 2.14, HBA 5, HBD 2, PSA 71.03, QED 0.75
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cccc(OC)c1OC
InChIKey: RCZDXFJAMRSBKF-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 292.38, ALogP 1.92, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: BJGAWQMDTQOSCU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1A adrenergic receptor
Measurement: Kd = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 417.55, ALogP 5.07, HBA 4, HBD 1, PSA 39.72, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccc3c(c2)OCO3)CC(=O)NO)cc1OC1CCCC1
InChIKey: YXSFWZAMZUKSOK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against recombinant matrix metalloprotease-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.62, ALogP 4.2, HBA 8, HBD 2, PSA 120.39, QED 0.24
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccccc1
InChIKey: UVEKKXRFQCNLQE-ZEQRLZLVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1A adrenergic receptor
Measurement: Kd = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 421.49, ALogP 4.25, HBA 6, HBD 1, PSA 58.18, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)OCc3ccc(COC(=O)N4CCC(CNC(=O)c5ccc(C(=N)N)cc5)CC4)cc3)CC2)cc1
InChIKey: WKPLTJYUKCBVTC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin in human mast cells
Measurement: Ki = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 710.84, ALogP 3.81, HBA 8, HBD 6, PSA 217.02, QED 0.12
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1Cc1ccc(F)cc1
InChIKey: OQSOEGDYIZRZKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.42, ALogP 4.05, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: PGVQUOYOIHIWBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.42, ALogP 4.25, HBA 3, HBD 0, PSA 39.07, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: GOJNWJGEIYVWOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 316.36, ALogP 2.93, HBA 3, HBD 1, PSA 65.09, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QLMUILQZOPYXCJ-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of hog kidney renin
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 829.05, ALogP 3.88, HBA 8, HBD 7, PSA 218.05, QED 0.08
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
InChIKey: QAECXZXKVURFMR-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- spiperone from dopamine receptor D2 of striatal membranes without sodium chloride
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 371.28, ALogP 2.68, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(SC)n4C)c2C)cc1
InChIKey: MMPHSTMNPUNBCB-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.73, ALogP 4.64, HBA 7, HBD 2, PSA 105.56, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(C(C)=O)n4C)c2C)cc1
InChIKey: LOGVWGMPZRXUJM-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 581.67, ALogP 4.12, HBA 7, HBD 2, PSA 122.63, QED 0.21
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: OXCBKSZUXJXAGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.41, ALogP 3.53, HBA 3, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: IJTOZRCITTULPA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.19, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): OC(CN(Cc1cccc(-c2ncccn2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: NDUFBAFKYUNQEQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP mediated transfer of [3H]cholesteryl ester from HDL to LDL
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 465.48, ALogP 5.87, HBA 5, HBD 1, PSA 58.48, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1Cl
InChIKey: PDFZJRGNDMKUMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.81, ALogP 4.34, HBA 3, HBD 0, PSA 39.07, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: KBOCYHULFFBIFM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 5.12, HBA 3, HBD 0, PSA 39.07, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: OOIAJZODZXSESF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.4, ALogP 4.08, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C2SCCS2)c1=O
InChIKey: VWZTWMQQIUUEMI-MMTLXRNNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 1A)
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 572.71, ALogP 2.25, HBA 9, HBD 3, PSA 149.59, QED 0.24
Compound (SMILES): CS(=O)(=O)c1cccc(-n2cccc2-c2ccc(F)cc2)c1
InChIKey: SHSQJSQIWXMDFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.37, ALogP 3.69, HBA 3, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): C1=C(c2ccccc2)CCN(CCCCc2c[nH]c3ccccc23)C1
InChIKey: AACJICLCLVMZKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 330.48, ALogP 5.28, HBA 1, HBD 1, PSA 19.03, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: DUEHBNYPDIDYLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.39, ALogP 4.13, HBA 3, HBD 0, PSA 39.07, QED 0.71
Compound (SMILES): Cc1c(CC(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: KKKZOKQDFWCLMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.42, ALogP 5.1, HBA 3, HBD 0, PSA 39.07, QED 0.56
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: KSNUCNRMDYJBKT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 3.18, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCN(c3ccccc3C)CC2)c2ccc(C)cc2)cc1
InChIKey: XDIYJVCTGIMGBN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 455.65, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: XNYMOOHZPFZFJE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of cholesteryl ester transfer protein in presence of human serum
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 503.41, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): CCOc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: HRWJIDJGKLAPHP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of cholesteryl ester transfer protein in presence of human serum
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 431.45, ALogP 5.81, HBA 4, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): Cc1c(C(Oc2cccc(Cl)c2)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: ICWULWVOGVGCFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.96, ALogP 7.33, HBA 4, HBD 0, PSA 48.3, QED 0.24
Compound (SMILES): N=C(N)c1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: FACNOXIVXQYGTJ-RNPORBBMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory potency against thrombin
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 718.86, ALogP 2.97, HBA 8, HBD 6, PSA 223.5, QED 0.18
Compound (SMILES): Nc1n[nH]c(-c2ccncc2)n1
InChIKey: PHYOJNNPPUPKEA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 161.17, ALogP 0.45, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCN(c3ccccc3)CC2)c2ccc(C)cc2)cc1
InChIKey: CQRJIWLCJUYMPE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.62, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: BPHHNXJPFPEJOF-GPTZEZBUSA-J
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to recombinant biotinylated human MIF expressed in Escherichia coli BL21 DE3 by surface plasmon resonance assay
Measurement: Kd = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccn3)CC2)c2ccc(C)cc2)cc1
InChIKey: IMPIFDDTYWWFKQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 466.63, ALogP 4.89, HBA 4, HBD 1, PSA 69.02, QED 0.48
Compound (SMILES): OC(CN(Cc1cccc(-c2ccncc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: OVFRVDPIVQNLSL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 464.49, ALogP 6.47, HBA 4, HBD 1, PSA 45.59, QED 0.32
Compound (SMILES): OC(CN(Cc1cccc(-c2cccnc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: LBLCHOZXIUXGRU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 464.49, ALogP 6.47, HBA 4, HBD 1, PSA 45.59, QED 0.32
Compound (SMILES): OC(CN(Cc1cccc(-c2ccccc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: MGMFJYCNNUVIPK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro human CETP inhibitory activity assessed by measuring the rate of [3H]cholesteryl ester ([3H]CE) from HDL donor particles to LDL acceptor particles using human serum by serum transfer assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 463.5, ALogP 7.08, HBA 3, HBD 1, PSA 32.7, QED 0.3
Compound (SMILES): CCCCCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XNBVIEGDQYIRRA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 343.45, ALogP 2.7, HBA 5, HBD 2, PSA 92.7, QED 0.39