lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccccc1Cl
InChIKey: XOTGRISGKWUOHU-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIKey: UNZHPVUBBKLAJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibitory concentration against MK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 553.45, ALogP 6.04, HBA 8, HBD 1, PSA 88.87, QED 0.26
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cnc(Cl)s1
InChIKey: ZDLLSWMVGIODIZ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 436.88, ALogP 1.91, HBA 7, HBD 1, PSA 101.07, QED 0.77
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cn1
InChIKey: ZXSTZOOEFRAGJG-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)nc1
InChIKey: DFCKVMFGLWCSNQ-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.73
Compound (SMILES): CN(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1
InChIKey: FAQYFCCIHWKTEZ-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 449.92, ALogP 2.86, HBA 6, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): O=C1COCCN1c1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: CJUFNXYJEONNDC-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 471.94, ALogP 2.07, HBA 7, HBD 1, PSA 105.25, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: YIPXEQDLFGBASS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Negative logarithm of effective concentration against GABA-A alpha-1-beta-3-gamma-2 receptor
Measurement: EC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: HEKAIDKUDLCBRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibitory concentration against mitogen-activated protein kinase 3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.52, ALogP 6, HBA 4, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
InChIKey: SZFPYBIJACMNJV-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.67, ALogP 6.99, HBA 4, HBD 0, PSA 58.59, QED 0.11
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: DEMWBYUAYXJYOC-NEPJUHHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: NWAUBAGBGOPJLF-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.51, ALogP 5.51, HBA 5, HBD 3, PSA 92.93, QED 0.42
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: GXKSGTIXGWDSGJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 461.44, ALogP 6.05, HBA 5, HBD 3, PSA 92.93, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1
InChIKey: DZSUJUOJJJCWGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibitory concentration against cMET receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.46, ALogP 4.89, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1
InChIKey: OLTZHXYLLRJLST-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 286.4, ALogP 3.1, HBA 4, HBD 1, PSA 45.85, QED 0.87
Compound (SMILES): O=P(O)(O)C(Nc1cccc(Br)c1)P(=O)(O)O
InChIKey: SYHPXVAOJHTCRU-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2 by competitive inhibition assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.01, ALogP 1.5, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: VPXZTOOBAWPNGR-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 312.11, ALogP 0.65, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
InChIKey: SDAMYSWGWHXMRT-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1F
InChIKey: QGSYCKKZFPLTMQ-UBFVSLLYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]vasopressin from human vasopressin V1b receptor
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.59, ALogP 3.69, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): COc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: RQGHLASMYPXWEW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.38, ALogP 3.95, HBA 4, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): C/C=C1\C(=O)CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-XCTJHIRPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)oc12
InChIKey: OVCZXWAILUTIOQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Binding affinity for rat dopamine D4 receptor using [11C] radiotracer
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 476.4, ALogP 5.08, HBA 5, HBD 1, PSA 57.95, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1
InChIKey: DNJSBDNZKQDHAG-UBFVSLLYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]vasopressin from human vasopressin V1b receptor
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.6, ALogP 3.55, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PFKJKZYADCSCBI-UHFFFAOYSA-H
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibitory concentration against P2Y purinoceptor 11 expressed in 1321N1 astrocytoma cells; n=7
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1305.23
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(N(C)C)cc1
InChIKey: LGSQMQXVZATRBF-ZONZVBGPSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]vasopressin from human vasopressin V1b receptor
Measurement: Ki > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 504.68, ALogP 3.48, HBA 4, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: DIDKWCOCQJWMDJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 430.46, ALogP 2.33, HBA 6, HBD 2, PSA 112.49, QED 0.66
Compound (SMILES): C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1.[Br-].[Br-]
InChIKey: OPYKHUMNFAMIBL-UHFFFAOYSA-L
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 1.86, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: CYYQMAWUIRPCNW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human Adenosine A3 receptor expressed in HEK293 cells using 0.1 nM [3H]AB-MECA
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 272.32, ALogP 0.87, HBA 8, HBD 1, PSA 100.33, QED 0.76
Compound (SMILES): Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-BBRMVZONSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc2)C1
InChIKey: NCUVDYUSQOEZTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.48, ALogP 5.53, HBA 4, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): N#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1cccs1
InChIKey: GVMGFZJINUTVNQ-LROBGIAVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: HMZQULPVMKITSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 293.35, ALogP 3.37, HBA 3, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)c(Cl)c1
InChIKey: MSKFDCSXYJKRMY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 337.23, ALogP 4.8, HBA 2, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): Cc1cc(-c2cc(C3CC4CCC3N4)cnc2F)ccc1F
InChIKey: KUDNCXPVWDOOSQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 300.35, ALogP 3.94, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): CN1C2CCC1C(c1cnc(Cl)c(-c3ccccc3)c1)C2
InChIKey: IZAPZXWJLZOIJO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 298.82, ALogP 4.35, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BZXMLCVDKDXRQY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Binding affinity to GlucR in rat liver membrane
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 563.62, ALogP 6.43, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIKey: GEQUKLIRKGTQOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 298.82, ALogP 4.32, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C3CC4CCC3N4)cnc2Cl)cc1
InChIKey: OMWWFOOPCXJPLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: VWMGMJYETMFVTI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: JEHDSYJSUQUUTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 282.36, ALogP 3.8, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): COc1cccc(N(NC2=NCCN2)c2ccc(C)cc2)c1
InChIKey: NEQHKSNFFVEGHN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity towards human alpha-2C adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 296.37, ALogP 2.61, HBA 5, HBD 2, PSA 48.89, QED 0.85
Compound (SMILES): Cc1ccc(N(NC2=NCCN2)c2cccc(O)c2)cc1
InChIKey: ONSCHPQYHGOIQX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity towards human alpha-2C adrenergic receptor expressed in Chinese Hamster ovary (CHO) cells
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 282.35, ALogP 2.3, HBA 5, HBD 3, PSA 59.89, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1N1CCN(C)CC1
InChIKey: FBDANPRMCCLYRK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards cloned Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1N1CCN(C)CC1
InChIKey: OHBRURMYVYWCLY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards cloned Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1N1CCN(C)CC1
InChIKey: PGAUZNVGTNAJSV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards cloned Opioid receptor delta 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HHHAELOQIYTSIY-DEOSSOPVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against MMP-3
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 615.5, ALogP 5.82, HBA 6, HBD 3, PSA 134.94, QED 0.22
Compound (SMILES): COc1c(I)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: LSKSBHBGNRQEFN-DEOSSOPVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against MMP-8
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 662.5, ALogP 5.66, HBA 6, HBD 3, PSA 134.94, QED 0.2
Compound (SMILES): COc1c(C)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: PYNQNWZHEDOQHX-VWLOTQADSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against MMP-8
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 550.63, ALogP 5.37, HBA 6, HBD 3, PSA 134.94, QED 0.26
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1OC
InChIKey: LRMGKWDRORXPRE-SANMLTNESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against MMP-8
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 564.66, ALogP 5.62, HBA 6, HBD 3, PSA 134.94, QED 0.23
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c2c1O
InChIKey: USIMDPVZFWUXPH-VWLOTQADSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against MMP-8
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 550.63, ALogP 5.32, HBA 6, HBD 4, PSA 145.94, QED 0.22
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2ccc(Cl)c(OC(C)C)c12
InChIKey: FXZROVPZUUATHR-SANMLTNESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against MMP-8
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 599.11, ALogP 6.49, HBA 6, HBD 3, PSA 134.94, QED 0.19
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: WHHAEBOHMHRZGW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS4 expressed in HEk293 cells using FAM-AEwLQGRPISIAK-TAMRA as substrate measured for 15 mins by fluorometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 302.35, ALogP 0.65, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: YJRJYIQWWPZSTM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.34, ALogP 1.26, HBA 5, HBD 3, PSA 104.73, QED 0.55
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIKey: NZOFHAVIEGVENV-VWLOTQADSA-N
Target: Cathepsin F (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBX1
Assay: Inhibition of Cathepsin F
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 557.61, ALogP 6.27, HBA 5, HBD 3, PSA 92.6, QED 0.24
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: KUFRQPKVAWMTJO-LMZWQJSESA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 616.76, ALogP 1.91, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1C1CCCCC1
InChIKey: FCXWHPXCAHMELT-HMTLIYDFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 368.52, ALogP 4.4, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C(O)c1c(Sc2ccccc2)c2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIKey: VUPOTURDKDMIGQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.34, ALogP 6.85, HBA 3, HBD 1, PSA 42.23, QED 0.38
Compound (SMILES): CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S
InChIKey: TXUWMXQFNYDOEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.33, ALogP 1.43, HBA 2, HBD 2, PSA 48.13, QED 0.8
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1Cc1ccccc1
InChIKey: QVJDPQPQRZODAN-WCSIJFPASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.5, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CC(O)c2ccccc2C1c1ccccc1
InChIKey: LRNNBJBAUXSVMH-ORFBVSJDSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 using [3H]N-methylscopolamine
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: PPAWRFGIFUUSAC-XIFNGFNVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for GST-tagged human Bcl-2-like protein 1R100E mutant expressed in Escherichia coli BL21 cells at 35 nM Bodipy-labelled compound after 3 hrs by fluorescence polarization assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1724.94
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cc1
InChIKey: OSNAJFJFYBDJTI-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccc(Cl)c1
InChIKey: AHUTXLKOPODYFZ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccccc1Cl
InChIKey: XOTGRISGKWUOHU-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIKey: UNZHPVUBBKLAJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 553.45, ALogP 6.04, HBA 8, HBD 1, PSA 88.87, QED 0.26
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cnc(Cl)s1
InChIKey: ZDLLSWMVGIODIZ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.88, ALogP 1.91, HBA 7, HBD 1, PSA 101.07, QED 0.77
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cn1
InChIKey: ZXSTZOOEFRAGJG-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)nc1
InChIKey: DFCKVMFGLWCSNQ-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.73
Compound (SMILES): CN(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1
InChIKey: FAQYFCCIHWKTEZ-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 449.92, ALogP 2.86, HBA 6, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): O=C1COCCN1c1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: CJUFNXYJEONNDC-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.94, ALogP 2.07, HBA 7, HBD 1, PSA 105.25, QED 0.69
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: HEKAIDKUDLCBRU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against I-kappa-B kinase beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.52, ALogP 6, HBA 4, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
InChIKey: SZFPYBIJACMNJV-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.67, ALogP 6.99, HBA 4, HBD 0, PSA 58.59, QED 0.11
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: DEMWBYUAYXJYOC-NEPJUHHUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]nisoxetine from human NET expressed in HEK293 cells
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: NWAUBAGBGOPJLF-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.51, ALogP 5.51, HBA 5, HBD 3, PSA 92.93, QED 0.42
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: GXKSGTIXGWDSGJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.44, ALogP 6.05, HBA 5, HBD 3, PSA 92.93, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1
InChIKey: DZSUJUOJJJCWGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Cellular inhibition of VEGF induced human KDR phosphorylation in 3T3 murine fibroblasts
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 375.46, ALogP 4.89, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1
InChIKey: OLTZHXYLLRJLST-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 286.4, ALogP 3.1, HBA 4, HBD 1, PSA 45.85, QED 0.87
Compound (SMILES): O=P(O)(O)C(Nc1cccc(Br)c1)P(=O)(O)O
InChIKey: SYHPXVAOJHTCRU-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 346.01, ALogP 1.5, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: VPXZTOOBAWPNGR-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 312.11, ALogP 0.65, HBA 5, HBD 5, PSA 170.23, QED 0.3
Compound (SMILES): C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O
InChIKey: SDAMYSWGWHXMRT-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.5, ALogP 3.78, HBA 4, HBD 2, PSA 60.6, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1F
InChIKey: QGSYCKKZFPLTMQ-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 497.59, ALogP 3.69, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): COc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1
InChIKey: RQGHLASMYPXWEW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.38, ALogP 3.95, HBA 4, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): C/C=C1\C(=O)CC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-XCTJHIRPSA-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 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)oc12
InChIKey: OVCZXWAILUTIOQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for rat Alpha-1A adrenergic receptor using [11C] radiotracer
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.4, ALogP 5.08, HBA 5, HBD 1, PSA 57.95, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1
InChIKey: DNJSBDNZKQDHAG-UBFVSLLYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.6, ALogP 3.55, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1)Nc1cccc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)ccc2F)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PFKJKZYADCSCBI-UHFFFAOYSA-H
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Inhibitory concentration against rat P2X purinoceptor 1 expressed in Xenopus laevis oocytes
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1305.23
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(N(C)C)cc1
InChIKey: LGSQMQXVZATRBF-ZONZVBGPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 504.68, ALogP 3.48, HBA 4, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: DIDKWCOCQJWMDJ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.46, ALogP 2.33, HBA 6, HBD 2, PSA 112.49, QED 0.66
Compound (SMILES): C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1.[Br-].[Br-]
InChIKey: OPYKHUMNFAMIBL-UHFFFAOYSA-L
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  126.73 nM (pChEMBL 6.896999835968018)
Descriptors: MW 414.55, ALogP 1.86, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: CYYQMAWUIRPCNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-K1 cells after 60 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 272.32, ALogP 0.87, HBA 8, HBD 1, PSA 100.33, QED 0.76
Compound (SMILES): Cc1ccc(OC[C@H](O)[C@H](C)NC(C)C)c2c1CCC2
InChIKey: VFIDUCMKNJIJTO-BBRMVZONSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): N#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2)C1=O
InChIKey: KIDMMWCQWSLXGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of monoamine reuptake at norepinephrine transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 294.4, ALogP 3.52, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: HMZQULPVMKITSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 293.35, ALogP 3.37, HBA 3, HBD 1, PSA 48.71, QED 0.86
Compound (SMILES): CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BZXMLCVDKDXRQY-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43219
Assay: Binding affinity to GIPR in rat liver membrane
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 563.62, ALogP 6.43, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1N1CCN(C)CC1
InChIKey: FBDANPRMCCLYRK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards cloned Opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 2.81, HBA 6, HBD 1, PSA 60.52, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1N1CCN(C)CC1
InChIKey: OHBRURMYVYWCLY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards cloned Opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1N1CCN(C)CC1
InChIKey: PGAUZNVGTNAJSV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Affinity towards cloned Opioid receptor mu 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): COc1c(Br)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: HHHAELOQIYTSIY-DEOSSOPVSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory concentration against MMP-7
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 615.5, ALogP 5.82, HBA 6, HBD 3, PSA 134.94, QED 0.22