lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: UNCFXAXRACPPRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.83, ALogP 1.85, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): CCN(c1nc(C)cc(N2CCOCC2)n1)c1ccc(C(C)C)cc1Br
InChIKey: DQSVEQFHEZHQRX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.37, ALogP 4.67, HBA 5, HBD 0, PSA 41.49, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: RLCXCXJUDBWKSH-ZTYVOHGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 965.21, ALogP 1.17, HBA 12, HBD 10, PSA 301.24, QED 0.05
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CSC
InChIKey: LZNGJYWYJLIOTM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 480.68, ALogP 6.5, HBA 5, HBD 2, PSA 68.18, QED 0.27
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1COC
InChIKey: JEPKUBIUGBOGBK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.61, ALogP 5.79, HBA 5, HBD 2, PSA 77.41, QED 0.31
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BGKNBDGHNBOSGD-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 333.41, ALogP 2.74, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GJOCABIDMCKCEG-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.31, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(Br)c2)cc1)C(=O)O
InChIKey: NEOOWKPSCAQYPI-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 412.31, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3cccc(Cl)c3)CC2)n1
InChIKey: DQQNXTPQVLYYCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 404.92, ALogP 3.54, HBA 4, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CC=C(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: YRORIMQUZRKBBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.35, ALogP 4.14, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-GZTJUZNOSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(C)C1=O
InChIKey: GMHKMTDVRCWUDX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.26, ALogP 1.47, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(=O)OCC
InChIKey: GGAYERHLKKZIIW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 492.62, ALogP 5.82, HBA 6, HBD 2, PSA 94.48, QED 0.23
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: DCAZDIKELOEDFX-HYEGPKIMSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 563.99, ALogP 1.44, HBA 8, HBD 3, PSA 147.56, QED 0.43
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Sc4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: ILVYWWKJQYIDGT-HJNVTSSZSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 497.55, ALogP 2.11, HBA 7, HBD 3, PSA 113.42, QED 0.5
Compound (SMILES): CNC(=O)Oc1cccc2ccccc12
InChIKey: CVXBEEMKQHEXEN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 201.22, ALogP 2.56, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
InChIKey: INJOMKTZOLKMBF-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.1, ALogP 1.55, HBA 2, HBD 3, PSA 78.97, QED 0.55
Compound (SMILES): NCCC(=O)O
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.48
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CF)(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: FGAXIWYDBRCYHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 476.38, ALogP 4.56, HBA 5, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: NHXYSAFTNPANFK-HDMCBQFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-Substance P from human NK1R after 90 mins by scintillation counting analysis
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1210.45
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3cccs3)C2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(O)ccc3c2)n1
InChIKey: PRMJNNSKWYBDSB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.56, ALogP 4.61, HBA 6, HBD 3, PSA 127.31, QED 0.33
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YLMKDSYMYDJBSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 415.49, ALogP 2.31, HBA 6, HBD 0, PSA 90.24, QED 0.29
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C)(C)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: WPISVZUBGKFQDE-PCEGQDSGSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 507.56, ALogP 2.28, HBA 6, HBD 3, PSA 113.42, QED 0.49
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NCCC(C)C
InChIKey: YAUKCBSMGWRVBQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.56, ALogP 5.5, HBA 4, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1Cl
InChIKey: RKKPIWZNBPVWII-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.98, ALogP 5.9, HBA 4, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CO
InChIKey: JKTNFAZWLYKLCM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.56, ALogP 4.74, HBA 5, HBD 3, PSA 88.41, QED 0.38
Compound (SMILES): CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)CC(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
InChIKey: QPDSUXFANDPCAL-RLGQAKIPSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: In vitro binding affinity towards motilin receptor was determined after treatment with hydrochloric acid in rabbit small intestinal smooth muscle tissue homogenate
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 711.93, ALogP 4.78, HBA 12, HBD 1, PSA 131.45, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: CBPJQFCAFFNICX-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C([O-])C1=C(c2cccs2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: YSTGLHDESDLUMV-LYKQAAFASA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 388.43, ALogP 1.62, HBA 6, HBD 1, PSA 104.64, QED 0.63
Compound (SMILES): CSC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: ROKICPVVWYLUQP-CTDZEZJMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 352.39, ALogP 0.72, HBA 6, HBD 1, PSA 104.64, QED 0.63
Compound (SMILES): O=C([O-])C1=C(I)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: WCMOVGVFWREFBN-QEXJHAFMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 432.2, ALogP 0.79, HBA 5, HBD 1, PSA 104.64, QED 0.42
Compound (SMILES): COc1ccc2cc(-n3nc(C)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)ccc2c1
InChIKey: JUAPVVCKDMHXRU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 512.59, ALogP 4.91, HBA 6, HBD 2, PSA 116.31, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: NMXMKHRTIDKBIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 2.41, HBA 5, HBD 0, PSA 56.33, QED 0.52
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: OSRQWBNXNBEOSR-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.49, ALogP 2.54, HBA 4, HBD 0, PSA 47.1, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: PTONAIKVYGVBIS-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.85, ALogP 3.39, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CCc1c(-c2ccccc2)ncn1CCCOc1cccc(C)c1NC(=O)NCCC(C)C
InChIKey: JFFJPGREVWZSDU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 448.61, ALogP 6.06, HBA 4, HBD 2, PSA 68.18, QED 0.35
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3c4ccccc4cc4ccccc34)O2)c(=O)[nH]c1=O
InChIKey: JPKQQBGKMGPCLH-BHDDXSALSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 459.5, ALogP 2.48, HBA 6, HBD 3, PSA 113.42, QED 0.4
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)CCCC1
InChIKey: YDMKLNVDRGIRBS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase using intestinal microsomes isolated from cholesterol fed rabbits
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.56, ALogP 6.57, HBA 1, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIKey: UKLIIGXGTPSYBF-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 373.43, ALogP 2.03, HBA 5, HBD 3, PSA 119.29, QED 0.53
Compound (SMILES): Clc1ccc2c(NCCCNCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
InChIKey: HROACHSLAKGFBN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.41, ALogP 5.98, HBA 5, HBD 3, PSA 61.87, QED 0.26
Compound (SMILES): O=C([O-])C1=C(Sc2ccccc2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: GCDVDKGUTLWSLO-KDCMTAHRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against Class C beta-lactamase
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.46, ALogP 2.15, HBA 6, HBD 1, PSA 104.64, QED 0.6
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N)cc2)cc1)C(=O)O
InChIKey: LKVAANCBUJLQIE-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 348.42, ALogP 2.32, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: XUIIKFGFIJCVMT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 776.87, ALogP 4.56, HBA 4, HBD 3, PSA 92.78, QED 0.39
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)C(=O)O
InChIKey: WJFKRCVNGHZYFA-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 351.4, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIKey: INVXSBCIDABVMG-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.4, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: MZIZOOUSSMSGAV-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.44, ALogP 3.05, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4N(C)c4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: YIZYYJUDHVJPME-BHDDXSALSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 476.53, ALogP 1.78, HBA 7, HBD 3, PSA 116.66, QED 0.52
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Oc4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: BSPCELJBUAMHEE-IOMROCGXSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 463.49, ALogP 1.8, HBA 7, HBD 3, PSA 122.65, QED 0.53
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c3cccc4C(F)(F)F)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: GIAXCNRSAQWXSM-GPVCKEGOSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 549.48, ALogP 2.77, HBA 7, HBD 3, PSA 122.65, QED 0.42
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: UOENOYYECINOMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.46, ALogP 2.15, HBA 4, HBD 0, PSA 47.1, QED 0.57
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VOKYQDLXICROPY-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.47, ALogP 3.03, HBA 4, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1Cl
InChIKey: RMWSUUITXXPXRD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 455, ALogP 6.29, HBA 4, HBD 2, PSA 68.18, QED 0.33
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3C)O2)c(=O)[nH]c1=O
InChIKey: ZIXVIPARKNLMIX-LZLYRXPVSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.44, ALogP 0.41, HBA 6, HBD 3, PSA 113.42, QED 0.66
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3F)O2)c(=O)[nH]c1=O
InChIKey: LHLGXBIUFYLITD-ZMSDIMECSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.4, ALogP 0.25, HBA 6, HBD 3, PSA 113.42, QED 0.65
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1
InChIKey: PKKNCEXEVUFFFI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.63, ALogP 6.63, HBA 2, HBD 2, PSA 44.37, QED 0.53
Compound (SMILES): Cc1cc(O)ccc1-c1cccc(C(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: PCQGOQYGBFLPRJ-QVYCWGGISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 451.56, ALogP 4.98, HBA 4, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(C(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: LMJHPADNCZPRCN-KSPGTVSPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 470.01, ALogP 5.93, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(=O)O
InChIKey: ZGWIOFHKEXLJPC-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.42, ALogP 2.55, HBA 4, HBD 2, PSA 100.54, QED 0.74
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIKey: AGRDSOUIPBKOKQ-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.42, ALogP 2.61, HBA 4, HBD 2, PSA 107.26, QED 0.83
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1C[S+]([O-])CCn1cnc(-c2ccccc2)c1C
InChIKey: PCJXKFDTXXEAIJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.65, ALogP 5.43, HBA 4, HBD 2, PSA 82.01, QED 0.29
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C#N)n1
InChIKey: QNHKZDQLUUKJBH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 507.58, ALogP 4.77, HBA 6, HBD 2, PSA 130.87, QED 0.35
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DNDDBNQMBXMCHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 1.92, HBA 6, HBD 0, PSA 90.24, QED 0.3
Compound (SMILES): CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
InChIKey: ALFGKMXHOUSVAD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Compound was evaluated for the inhibition of [3H]naloxone binding to mouse brain homogenate at 1 nM in the presence of 100 mM sodium
Measurement: ED50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 247.34, ALogP 2.33, HBA 3, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CCC
InChIKey: TUNMIQODECKRCX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.64, ALogP 6.59, HBA 4, HBD 2, PSA 68.18, QED 0.28
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC
InChIKey: KQCWGLFEWJJSCA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.61, ALogP 6.2, HBA 4, HBD 2, PSA 68.18, QED 0.32
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: HMLXINXDKPDSCN-QQGWBRQSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VPVUBBZSBOCTFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 1.92, HBA 6, HBD 0, PSA 90.24, QED 0.41
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: NWIZLXLNFVCYGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.46, ALogP 2.15, HBA 4, HBD 0, PSA 47.1, QED 0.74
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: BODQJJXRLLGDOE-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 427.46, ALogP 4.19, HBA 3, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): Cc1cc(O)ccc1-c1cccc([C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: DAVBJPPTCGZHGQ-WIOPSUGQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 453.58, ALogP 5.21, HBA 4, HBD 3, PSA 98.07, QED 0.38
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1CSCCn1cnc(-c2ccccc2)c1C
InChIKey: BNTZZWUMCLTOCE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 450.65, ALogP 6.41, HBA 4, HBD 2, PSA 58.95, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)N1C/C=C/CCCC(=O)O
InChIKey: YVTIVJFGJQZENO-UXDBMQRGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 353.46, ALogP 2.26, HBA 4, HBD 3, PSA 98.07, QED 0.37
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)CC1CCC1
InChIKey: JLCNNKGBPPDMJV-DMFQBTPQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 337.46, ALogP 3.12, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: QVNUOLHHXUUNEH-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.33, ALogP 3.89, HBA 3, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2Br)n1
InChIKey: SGOAGEQZKZTRSW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 561.46, ALogP 5.66, HBA 5, HBD 2, PSA 107.08, QED 0.29
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: YWAPUIQWVUXRRW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.22, ALogP 2.48, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: CIYKPMVNMHSZOP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 510.64, ALogP 5.67, HBA 7, HBD 2, PSA 95.87, QED 0.27
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2cccc(Cl)c2)c1
InChIKey: HWJIRHWLJWIICT-JUBFZCQHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccccc2Cl)c1
InChIKey: OEHMXTMWNITFGU-JGFNQCIISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: MDWFJTBWOFNAQX-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.44, ALogP 2.75, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MOTJYLIHRABCOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.47, ALogP 3.03, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: NQPIHEUUYRAYII-MRXNPFEDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by MACK assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.42, ALogP 2.29, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccc([N+](=O)[O-])cc2)c1
InChIKey: UAXZAILNQYAHRF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 465.55, ALogP 5.55, HBA 6, HBD 2, PSA 111.32, QED 0.21
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: UJVIDDIDLMDARE-JTQLQIEISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.25, ALogP 2.87, HBA 3, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: PLCPLXITTDSMSK-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.41, ALogP 2.65, HBA 5, HBD 2, PSA 126.61, QED 0.56
Compound (SMILES): N[C@@H](CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CCCCCNC(=O)Nc1c(OC)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: GVEWHSDOLOELAE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.58, ALogP 5.65, HBA 5, HBD 2, PSA 77.41, QED 0.35
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIKey: UKLIIGXGTPSYBF-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 373.43, ALogP 2.03, HBA 5, HBD 3, PSA 119.29, QED 0.53
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO
InChIKey: VHCRBJFCQRNNFG-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 427.32, ALogP 2.92, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O
InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.48, ALogP 6.33, HBA 1, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: RGWARUXYVDMFDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 560.66, ALogP 4.3, HBA 7, HBD 2, PSA 141.22, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(N)=O)n1
InChIKey: ZTVQIQDECDMCAI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 525.59, ALogP 4, HBA 6, HBD 3, PSA 150.17, QED 0.31
Compound (SMILES): COC(=O)c1cc2ccccc2cc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: COBIVKOGOVIEAB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 540.6, ALogP 4.69, HBA 7, HBD 2, PSA 133.38, QED 0.3
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIKey: QOYHHIBFXOOADH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.58, ALogP 5.31, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CCCCCNC(=O)Nc1c(Cl)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: BQLVPLYOZSZSIY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455, ALogP 6.29, HBA 4, HBD 2, PSA 68.18, QED 0.33
Compound (SMILES): CCCCCNC(=O)Nc1c(CN(C)C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: MGXCHLQMMDQEON-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 477.65, ALogP 5.7, HBA 5, HBD 2, PSA 71.42, QED 0.31
Compound (SMILES): CCCCCNC(=O)Nc1c(N)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: KXFUTSZGKAAWIK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.57, ALogP 5.22, HBA 5, HBD 3, PSA 94.2, QED 0.28
Compound (SMILES): CNCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro competitive binding versus [3H]-citalopram in murine kidney cells transfected with cDNA for human serotonin transporter (SERT)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1S(=O)(=O)CCCn1cnc(-c2ccccc2)c1C
InChIKey: USOAJLYZUGQNCJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.65, ALogP 5.34, HBA 5, HBD 2, PSA 93.09, QED 0.36
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1[S+]([O-])CCCn1cnc(-c2ccccc2)c1C
InChIKey: IUGWMOAJIKJTCX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.65, ALogP 5.68, HBA 4, HBD 2, PSA 82.01, QED 0.28
Compound (SMILES): CCOCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: DSXMXEUNKNMUCL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.56, ALogP 4.79, HBA 5, HBD 2, PSA 77.41, QED 0.42
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PDOCBLJTWVGXDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 1.14, HBA 6, HBD 0, PSA 90.24, QED 0.44
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: OPLQGRBMQCEZCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.41, ALogP 2.25, HBA 4, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2Cl)c1NC(=O)NCC(C)(C)C
InChIKey: LMVJPINFMJHLDK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455, ALogP 6.15, HBA 4, HBD 2, PSA 68.18, QED 0.4
Compound (SMILES): CCc1c(-c2ccccc2)ncn1CCCOc1cccc(C)c1NC(=O)NCC(C)(C)C
InChIKey: LLSUZIXNIHAHDI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 448.61, ALogP 6.06, HBA 4, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NCC(C)(C)C
InChIKey: HKJABPRCUTTYMD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.56, ALogP 5.5, HBA 4, HBD 2, PSA 68.18, QED 0.47
Compound (SMILES): CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: OJFSXZCBGQGRNV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccncc2)n1
InChIKey: VXESXFNPRURVHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 201.23, ALogP 1.58, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1SCCCn1cnc(-c2ccccc2)c1C
InChIKey: HDYJCJGMRCNDCV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit intestine microsomes
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 450.65, ALogP 6.66, HBA 4, HBD 2, PSA 58.95, QED 0.25
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: HXNNABWLGZRTMD-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.41, ALogP 3.76, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: QBEPFOSJXFSZBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 1.37, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GZQRNXJPJXICJZ-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 559.48, ALogP 4.38, HBA 4, HBD 3, PSA 112.57, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: NZVNFHULUBKMQI-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 573.51, ALogP 4.77, HBA 4, HBD 3, PSA 112.57, QED 0.26
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DERZBLKQOCDDDZ-JLHYYAGUSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 368.52, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: AEPORYAGYVFRTL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.47, ALogP 2.02, HBA 4, HBD 0, PSA 47.1, QED 0.76