lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c3c([nH]c2c1)CNCC3
InChIKey: CFTOTSJVQRFXOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate measured every 5 sec for 2 mins by Ellman's method
Measurement: IC50 = 97080 nM (pChEMBL 4.010000228881836)
Descriptors: MW 172.23, ALogP 1.81, HBA 1, HBD 2, PSA 27.82, QED 0.62
Compound (SMILES): CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O
InChIKey: ZWAOHEXOSAUJHY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.19, ALogP -1.69, HBA 6, HBD 3, PSA 104.55, QED 0.55
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2nccs2)cc1
InChIKey: KZLJKKYKXIDXME-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 443.53, ALogP 3.67, HBA 7, HBD 2, PSA 91.24, QED 0.42
Compound (SMILES): CSc1ccc(CC(C)N)cc1
InChIKey: OLEWMKVPSUCNLG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity towards Serotonin transporter was determined by the ability to inhibit [3H]5-HT uptake in rat synaptosomes
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 181.3, ALogP 2.3, HBA 2, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: HJSKHBHZEYJWNS-OAQYLSRUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 508.51, ALogP 2.78, HBA 7, HBD 4, PSA 152.95, QED 0.3
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1
InChIKey: FMSIUEZKWYHEOF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.42, ALogP 2.81, HBA 5, HBD 1, PSA 75.19, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2C12OCCCO2
InChIKey: FPCFCMNSACXKRQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 205.21, ALogP 1.23, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)cc1
InChIKey: AIVKSVVGOBYYHG-RUZDIDTESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.52, ALogP 3.84, HBA 6, HBD 3, PSA 115.65, QED 0.33
Compound (SMILES): COc1nc(Cl)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: ZEICTPGVQAZONR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.87, ALogP 3.16, HBA 6, HBD 1, PSA 84.42, QED 0.72
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): Brc1cccc2[nH]c3c(c12)CCN=C3
InChIKey: FTDSATOEKTYHMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at 5-hydroxytryptamine 2A receptor of rat.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 249.11, ALogP 2.91, HBA 1, HBD 1, PSA 28.15, QED 0.74
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)c2cccc(O)c2)cc1
InChIKey: DMHLZHOVNVYDRY-RUZDIDTESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.52, ALogP 3.54, HBA 7, HBD 4, PSA 135.88, QED 0.27
Compound (SMILES): NCCc1c[nH]c2ccccc12
InChIKey: APJYDQYYACXCRM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K by fluorimetric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 160.22, ALogP 1.67, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: IQCINSLNRQILLY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 470.96, ALogP 4.87, HBA 5, HBD 2, PSA 78.35, QED 0.38
Compound (SMILES): CCc1cc2c(Sc3ccc(C)cc3)ncnc2s1
InChIKey: GXTORMHOCIKRJE-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 286.43, ALogP 4.71, HBA 4, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): CCc1cc2c(SCc3ccccc3)ncnc2s1
InChIKey: LOBIIJMFTNGTJQ-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 286.42, ALogP 4.55, HBA 4, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: GPDCLTFREWTNBN-ZCLHSLMCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 746.99, ALogP 1.1, HBA 10, HBD 9, PSA 255.23, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: CANBGLXQLKQPHM-RYNZSIQFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 770.03, ALogP 1.88, HBA 9, HBD 9, PSA 250.79, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCN=C(N)N)C(C)(C)C)C(=O)O
InChIKey: BDDQPVXNVCKAQG-UAKSOMLXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Binding affinity for Neurotensin Receptor
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 798.05, ALogP 0.8, HBA 9, HBD 10, PSA 289.17, QED 0.04
Compound (SMILES): COc1cccc2c3c([nH]c12)C=NCC3
InChIKey: LIUNAKJFUYIJFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards cloned rat 5-hydroxytryptamine 2A receptor by [3H]ketanserin displacement.
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C=NCC3
InChIKey: VTEZDUSEJVSZGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.24, ALogP 2.15, HBA 2, HBD 1, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3
InChIKey: QYMDEOQLJUUNOF-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 202.26, ALogP 1.82, HBA 2, HBD 2, PSA 37.05, QED 0.74
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCC(=O)O)cc1
InChIKey: YTAQQYIGRJXMKY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.43, ALogP 2.1, HBA 6, HBD 3, PSA 115.65, QED 0.52
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc(C#N)c2)cc1
InChIKey: SWZBDJQINXKZCI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 461.53, ALogP 4.09, HBA 6, HBD 2, PSA 102.14, QED 0.4
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: QDONLEJFIXLJSK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 513.53, ALogP 4.57, HBA 7, HBD 2, PSA 121.49, QED 0.2
Compound (SMILES): C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: DRNHQKOSAXWVCX-LSTOSFGNSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.27, ALogP -0.74, HBA 5, HBD 1, PSA 115.54, QED 0.52
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)c(F)c1
InChIKey: LTQCSMIKXLRUAA-HSZRJFAPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.52, ALogP 3.57, HBA 6, HBD 3, PSA 115.65, QED 0.42
Compound (SMILES): Cc1c(CC(C)N)ccc2c1OCO2
InChIKey: WVACHJAKQMSYSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity towards Serotonin transporter was determined by the ability to inhibit [3H]5-HT uptake in rat synaptosomes
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 193.25, ALogP 1.61, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): Cc1cc(CC(C)N)cc2c1OCO2
InChIKey: OLENSVFSNAULML-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity towards Serotonin transporter was determined by the ability to inhibit [3H]5-HT uptake in rat synaptosomes
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 193.25, ALogP 1.61, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIKey: NXVYTJAGYKNPAB-AREMUKBSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 539.55, ALogP 3.62, HBA 8, HBD 3, PSA 158.79, QED 0.16
Compound (SMILES): CCOc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: MLJGSVQFLSTLQF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.35, ALogP 3.66, HBA 6, HBD 1, PSA 84.42, QED 0.62
Compound (SMILES): NC(=O)c1cc2c(Sc3ccc(C(F)(F)F)cc3)cncc2s1
InChIKey: VIAAOSSEVPAHGM-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro potency against TNF alpha induced expression of Selectin E on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.38, ALogP 4.57, HBA 4, HBD 1, PSA 55.98, QED 0.75
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cscn2)cc1
InChIKey: DYASCMVQIVJPKN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 443.53, ALogP 3.67, HBA 7, HBD 2, PSA 91.24, QED 0.42
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccsc2)cc1
InChIKey: MUWVVWNSKUNFLS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 442.54, ALogP 4.28, HBA 6, HBD 2, PSA 78.35, QED 0.42
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1C
InChIKey: MJRGSRRZKSJHOE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.42, ALogP 3.31, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): COc1ccc(C2CN3CCN(C)CC3c3ccccc32)cc1
InChIKey: FEYVWLGBAFHKBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 308.43, ALogP 3.13, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3cnccn3)cccc12
InChIKey: NRLWXFWPCBEKRI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.4, ALogP 2.5, HBA 5, HBD 1, PSA 75.19, QED 0.8
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Cl)cn3)cccc12
InChIKey: RSBSFRHJBBDZEW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 361.85, ALogP 3.76, HBA 4, HBD 1, PSA 62.3, QED 0.77
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Br)cc3)cccc12
InChIKey: RROBKFJDPRVGFW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 405.32, ALogP 4.47, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): c1ccc(CN2CCN3CC(c4ccccc4)c4ccccc4C3C2)cc1
InChIKey: GYLOKBQKBMWTMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.5, ALogP 4.69, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CN1CCN2CC(c3ccc([N+](=O)[O-])cc3)c3ccc([N+](=O)[O-])cc3C2C1
InChIKey: DUFIOWBGBIHQPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.39, ALogP 2.94, HBA 6, HBD 0, PSA 92.76, QED 0.61
Compound (SMILES): CN1CCN2CC(c3ccc(Cl)cc3)c3ccccc3C2C1
InChIKey: ZCOWQICYITYASE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.84, ALogP 3.77, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN1CCN2CC(c3ccc([N+](=O)[O-])cc3)c3ccccc3C2C1
InChIKey: VDORHOJHUKJKQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 323.4, ALogP 3.03, HBA 4, HBD 0, PSA 49.62, QED 0.63
Compound (SMILES): Cc1nc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)ccc1Br
InChIKey: QBKBVEQZXPNGQC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.33, ALogP 4.17, HBA 4, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: JDNYZAWNISHXJL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.32, ALogP 3.27, HBA 6, HBD 1, PSA 84.42, QED 0.66
Compound (SMILES): Cc1cc2c(cc1CC(C)N)OCO2
InChIKey: HCFHWXDIZOAUTQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity towards Serotonin transporter was determined by the ability to inhibit [3H]5-HT uptake in rat synaptosomes
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 193.25, ALogP 1.61, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): CC(N)Cc1ccc(I)cc1
InChIKey: VZPKOWYCGWOYRF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity towards Serotonin transporter was determined by the ability to inhibit [3H]5-HT uptake in rat synaptosomes
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 261.11, ALogP 2.18, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): CN1CCN2CC(c3ccccc3)c3ccccc3C2C1
InChIKey: JWDCLQHNIUCQJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 278.4, ALogP 3.12, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCCN1CCN2CC(c3ccccc3)c3ccccc3C2C1
InChIKey: ROSKSLIDABRGDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 306.45, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: AXNXKWXEPIXRQC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.35, ALogP 3.82, HBA 5, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): CC(N)Cc1ccc2c(c1)CCC2
InChIKey: QYVNZHBQYJRLEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity towards Serotonin transporter was determined by the ability to inhibit [3H]5-HT uptake in rat synaptosomes
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 175.27, ALogP 2.07, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](C)C(=O)O)cc1
InChIKey: FQLFUTSFWGAXHE-CQSZACIVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.45, ALogP 2.49, HBA 6, HBD 3, PSA 115.65, QED 0.5
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC)C(=O)O)cc1
InChIKey: GPDKHMRCUGYLOD-JOCHJYFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 446.51, ALogP 3.27, HBA 6, HBD 3, PSA 115.65, QED 0.43
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(I)cn3)cccc12
InChIKey: AVIZINDXBJTFCL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.31, ALogP 3.71, HBA 4, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)c(F)c1
InChIKey: ZNACQPHZLGKJEZ-QHCPKHFHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.55, ALogP 3.96, HBA 6, HBD 3, PSA 115.65, QED 0.43
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(Br)cn3)cccc12
InChIKey: CLEFKCFLXWSUFJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.31, ALogP 3.86, HBA 4, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): Cc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: WONYSUAAXSMWMV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.32, ALogP 3.57, HBA 5, HBD 1, PSA 75.19, QED 0.7
Compound (SMILES): CC(N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-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 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): c1ccc(CCN2CCN3CC(c4ccccc4)c4ccccc4C3C2)cc1
InChIKey: ZTNUFLBDJULOLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.52, ALogP 4.73, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
InChIKey: QBBWHSLAOSOQME-ZYEZBUCFSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 (class A) beta-lactamase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 330.32, ALogP -2.3, HBA 8, HBD 2, PSA 142.69, QED 0.59
Compound (SMILES): CCCCCCN1CCN2CC(c3ccccc3)c3ccccc3C2C1
InChIKey: IXWSQWDWBZOAFH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.53, ALogP 5.07, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1
InChIKey: AXUMAJPONGIXCH-JOCHJYFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.51, ALogP 3.12, HBA 6, HBD 3, PSA 115.65, QED 0.46
Compound (SMILES): O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIKey: MOYKHGMNXAOIAT-JGWLITMVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 236.14, ALogP -1.06, HBA 8, HBD 0, PSA 123.2, QED 0.45
Compound (SMILES): C[C@]1(/C=C\C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
InChIKey: QXEYKECJAQHXEF-FCHKYLNPSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 (class A) beta-lactamase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 300.29, ALogP -1.52, HBA 6, HBD 2, PSA 135.77, QED 0.48
Compound (SMILES): C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
InChIKey: QXEYKECJAQHXEF-KLZLNBGNSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 (class A) beta-lactamase
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 300.29, ALogP -1.52, HBA 6, HBD 2, PSA 135.77, QED 0.48
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1
InChIKey: UFOIJGKLFSBQOT-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.53, ALogP 3.51, HBA 6, HBD 3, PSA 115.65, QED 0.46
Compound (SMILES): CCN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3OC)cccc12
InChIKey: LTBGGVYTZUDEIJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I] ET-1 to human Endothelin A receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 451.35, ALogP 3.66, HBA 6, HBD 1, PSA 84.42, QED 0.62
Compound (SMILES): CNCC1NCC(c2ccccc2)c2ccccc21
InChIKey: UYHHYORUPUOBTL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 252.36, ALogP 2.68, HBA 2, HBD 2, PSA 24.06, QED 0.88
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(N)=O)C(=O)O)cc1
InChIKey: HPQJXRRPLVSADL-OAQYLSRUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 475.51, ALogP 1.73, HBA 7, HBD 4, PSA 158.74, QED 0.32
Compound (SMILES): CCNc1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3OC)cccc12
InChIKey: YDPOXHCJDBMWLW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 437.32, ALogP 3.63, HBA 6, HBD 2, PSA 93.21, QED 0.61
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: UEQUQVLFIPOEMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN(C)CC1c2ccccc2C(c2ccccc2)CN1C
InChIKey: RJXXPJSDBLRNBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.42, ALogP 3.37, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CO/N=C/[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
InChIKey: RRLPWVAOADJVLF-UEDLQCFHSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against TEM-1 (class A) beta-lactamase
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 306.3, ALogP -1.96, HBA 7, HBD 2, PSA 133.57, QED 0.35
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HQJUFCWQIUMOLK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 481.51, ALogP 4.12, HBA 7, HBD 2, PSA 121.49, QED 0.22
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2nc(C)cs2)cc1
InChIKey: UCKDGEFFRUDLGD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 457.56, ALogP 3.98, HBA 7, HBD 2, PSA 91.24, QED 0.41
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Cl)cn3)cccc12
InChIKey: KLFNCMDJCYONOH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.84, ALogP 3.15, HBA 5, HBD 1, PSA 75.19, QED 0.77
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)nc1
InChIKey: YDPDSONKGZIZJX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.44, ALogP 3.41, HBA 4, HBD 1, PSA 62.3, QED 0.79
Compound (SMILES): CC(N)Cc1ccc2c(c1)OCO2
InChIKey: NGBBVGZWCFBOGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity towards Serotonin transporter was determined by the ability to inhibit [3H]5-HT uptake in rat synaptosomes
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 179.22, ALogP 1.31, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I
InChIKey: XQFRJNBWHJMXHO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67581 nM (pChEMBL 4.170000076293945)
Descriptors: MW 354.1, ALogP -1.22, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
InChIKey: IQFYYKKMVGJFEH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.23, ALogP -1.51, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ncccn3)cccc12
InChIKey: MSQQFEVXXADDJG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.4, ALogP 2.5, HBA 5, HBD 1, PSA 75.19, QED 0.8
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-OAQYLSRUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for binding affinity against thymidylate synthase(TS)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 476.49, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccccn3)cccc12
InChIKey: QTTGUFALNOXXDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.41, ALogP 3.1, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VAYOSLLFUXYJDT-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity for rodent 5-hydroxytryptamine 5A receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 323.44, ALogP 2.91, HBA 2, HBD 1, PSA 39.34, QED 0.94
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: JSGCIQKUQXHVMG-AREMUKBSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.55, ALogP 3.71, HBA 6, HBD 3, PSA 115.65, QED 0.3
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](C(=O)O)c2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: RHVARXUYIFCWPP-AREMUKBSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 557.54, ALogP 4.2, HBA 8, HBD 3, PSA 158.79, QED 0.16
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human 5-HT transporter
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cncs2)cc1
InChIKey: SDWQCVOVOXFKRU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 443.53, ALogP 3.67, HBA 7, HBD 2, PSA 91.24, QED 0.42
Compound (SMILES): CCCCN1CCN2CC(c3ccccc3)c3ccccc3C2C1
InChIKey: BKFAIRPZGSVHAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 320.48, ALogP 4.29, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN(C)CC1NCC(c2ccccc2)c2ccccc21
InChIKey: KEUSBNOLUMCSQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.39, ALogP 3.02, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): CCNCC1NCC(c2ccccc2)c2ccccc21
InChIKey: HSNLDJSGPCJLBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Binding affinity towards muscarinic acetylcholine receptor by inhibiting specific binding of [3H]quinuclidinyl benzilate (0.8 nM) in vitro to membranes of rat brain without cerebellum
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 266.39, ALogP 3.07, HBA 2, HBD 2, PSA 24.06, QED 0.89
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccoc2)cc1
InChIKey: SJCOVOXWSZPSOJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 426.48, ALogP 3.81, HBA 6, HBD 2, PSA 91.49, QED 0.44
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccco2)cc1
InChIKey: XZBRZMRLJNBGKE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.48, ALogP 3.81, HBA 6, HBD 2, PSA 91.49, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2C12OCCO2
InChIKey: PRMHWSVVQZVDGR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 191.19, ALogP 0.84, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: NDDAHWYSQHTHNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 by stopped-flow CO2 hydration method
Measurement: Ki = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 365.84, ALogP 2.08, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCCC(=O)N(CCC)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: DSBXGLAVDUCRMF-UQOQARLLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 942.03, ALogP -2.52, HBA 13, HBD 11, PSA 376.45, QED 0.04
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)CC
InChIKey: VECKYAOVFWFPNG-SZVPTALDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 928.01, ALogP -2.91, HBA 13, HBD 11, PSA 376.45, QED 0.04
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(C)=O
InChIKey: KHINHXDZGSRHNV-UGPCQSEYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 913.98, ALogP -3.3, HBA 13, HBD 11, PSA 376.45, QED 0.04
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: QORLMYYHZLDYOR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 319.75, ALogP 2.29, HBA 5, HBD 0, PSA 64.43, QED 0.8
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)nnc1Cl
InChIKey: VQIXQCYIFKCROQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 233.66, ALogP 1.9, HBA 3, HBD 1, PSA 68.87, QED 0.86
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)C(F)(F)F
InChIKey: LEXSMYYWVPCLMI-YCSLXHCLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 967.95, ALogP -2.75, HBA 13, HBD 11, PSA 376.45, QED 0.04
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)S(=O)(=O)CCl
InChIKey: JJCJTZCVGHMDIT-ZYZBBMSPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 984.48, ALogP -3.32, HBA 14, HBD 11, PSA 393.52, QED 0.03
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: BXCFFBJMEVBHHX-QVYISQEJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1958.13
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)c2ccc(F)cc2)cc1
InChIKey: BTHRUYAJJZUCTB-RUZDIDTESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 498.51, ALogP 3.98, HBA 6, HBD 3, PSA 115.65, QED 0.31
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC)cc1
InChIKey: XSQLHVPPXBBUPP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 360.42, ALogP 2.64, HBA 5, HBD 2, PSA 78.35, QED 0.68
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)cn3)cccc12
InChIKey: KBJRQIMFXHNPEQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of specific binding of [125-I]ET-1 to human endothelin A receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.29, ALogP 3.26, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): CCOC(=O)CNC(=O)c1cc(-c2ccncc2)nnc1Cl
InChIKey: AGKQNXQFCSQZAS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.74, ALogP 1.48, HBA 6, HBD 1, PSA 94.07, QED 0.84
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)c1cc(-c2ccncc2)nnc1Cl
InChIKey: FYKVJUPSXGTEJZ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.66, ALogP 4.43, HBA 4, HBD 1, PSA 67.77, QED 0.71
Compound (SMILES): CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HLMMOZRVJBOROE-GRZMLTLNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1916.1