lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
InChIKey: QYYJWWZJGZQJQV-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Inhibition of PDGF-BB-stimulated Rac1 activity in human aortic smooth muscle cells assessed as reduction of Rac1GTP level after 4 hrs by G-LISA
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 405.46, ALogP 2.01, HBA 9, HBD 2, PSA 126.55, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1Nc1sc(C(=O)c2cc3cc(Cl)ccc3o2)c(N)c1C#N
InChIKey: NQDRSEQLRQZOHD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.33, ALogP 6.54, HBA 6, HBD 2, PSA 92.05, QED 0.35
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6473 nM (pChEMBL 5.190000057220459)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 627.75, ALogP 5.81, HBA 10, HBD 3, PSA 151.53, QED 0.06
Compound (SMILES): CSc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: DWEHMLBGRQZUJA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 423.59, ALogP 3.39, HBA 6, HBD 1, PSA 52.88, QED 0.44
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N
Target: Regulator of G-protein signaling 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGC6
Assay: Inhibition of RGS17 (unknown origin) assessed as reduction in RGS17 interaction with 6x-his-tagged biotinylated Galpha-o interaction by Alpha-screen assay
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: FLSLEGPOVLMJMN-YSSFQJQWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.47, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O
InChIKey: FWPVXLYOKAOERT-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibition of mouse MMP12
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 432.45, ALogP 2.93, HBA 6, HBD 2, PSA 126.15, QED 0.61
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OFRWMWHKNKWEHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: KAUVVMPQUJSRIS-UHFFFAOYSA-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. 60 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 472.89, ALogP 3.17, HBA 8, HBD 2, PSA 110.91, QED 0.45
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](F)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: SXIYSYYSKHUTQQ-RDJZCZTQSA-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. 60 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 492.94, ALogP 3.08, HBA 6, HBD 2, PSA 83.44, QED 0.55
Compound (SMILES): CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.32, ALogP 0.59, HBA 8, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP1-mediated human THP cell migration
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
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 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: XLAKJQPTOJHYDR-QTQXQZBYSA-M
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(c4ccccc4)C3=O)o2)ccc1Cl
InChIKey: QBCJHAKYAHFFKF-BOPFTXTBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 408.8, ALogP 4.4, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-IBGZPJMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O
InChIKey: KDJGCVHPUMHUOL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.36, ALogP 4.08, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
InChIKey: QYYJWWZJGZQJQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.46, ALogP 2.01, HBA 9, HBD 2, PSA 126.55, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1Nc1sc(C(=O)c2cc3cc(Cl)ccc3o2)c(N)c1C#N
InChIKey: NQDRSEQLRQZOHD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.33, ALogP 6.54, HBA 6, HBD 2, PSA 92.05, QED 0.35
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8717 nM (pChEMBL 5.059999942779541)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.75, ALogP 5.81, HBA 10, HBD 3, PSA 151.53, QED 0.06
Compound (SMILES): CSc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: DWEHMLBGRQZUJA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 423.59, ALogP 3.39, HBA 6, HBD 1, PSA 52.88, QED 0.44
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from GST-tagged recombinant BFL-1 (unknown origin) by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: FLSLEGPOVLMJMN-YSSFQJQWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 410.47, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from recombinant human muscarinic M5 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O
InChIKey: FWPVXLYOKAOERT-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 432.45, ALogP 2.93, HBA 6, HBD 2, PSA 126.15, QED 0.61
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OFRWMWHKNKWEHT-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: KAUVVMPQUJSRIS-UHFFFAOYSA-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. 60 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 472.89, ALogP 3.17, HBA 8, HBD 2, PSA 110.91, QED 0.45
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](F)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: SXIYSYYSKHUTQQ-RDJZCZTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with a flow rate of 10 uL/min using amine coupling 10 mM NaPP, pH 7,4, according to Biacore standard protocol. Factor Xa was applied at a concentration of 10 ug/mL. Contact time between 6-10 min, depending on the stability of the protein.Kinetic titration experiments were performed at 25 degrees C with a flow rate of 30 uL/min, a sample contact time of 120 s and a dissociation time of 300 s in running buffer containing 2% DMSO. Solvent correction cycles (eight correction points, 1.4% - 2.8% DMSO) were run at the beginning, in the middle and the end of the successive series. For surface conditioning ten start-up cycles (buffer injections) were run. Data points were collected at a sample rate of 10 Hz. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 20.99 nM (pChEMBL 7.679999828338623)
Descriptors: MW 492.94, ALogP 3.08, HBA 6, HBD 2, PSA 83.44, QED 0.55
Compound (SMILES): CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-1: Summary. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 289.32, ALogP 0.59, HBA 8, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
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 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: XLAKJQPTOJHYDR-QTQXQZBYSA-M
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(c4ccccc4)C3=O)o2)ccc1Cl
InChIKey: QBCJHAKYAHFFKF-BOPFTXTBSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5092 nM (pChEMBL 5.289999961853027)
Descriptors: MW 408.8, ALogP 4.4, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O
InChIKey: KDJGCVHPUMHUOL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.36, ALogP 4.08, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
InChIKey: QYYJWWZJGZQJQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.46, ALogP 2.01, HBA 9, HBD 2, PSA 126.55, QED 0.67
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-UHFFFAOYSA-N
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) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.75, ALogP 5.81, HBA 10, HBD 3, PSA 151.53, QED 0.06
Compound (SMILES): CSc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: DWEHMLBGRQZUJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.59, ALogP 3.39, HBA 6, HBD 1, PSA 52.88, QED 0.44
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescein tagged BID BH3 peptide from GST-tagged recombinant Bcl-xl (unknown origin) by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: FLSLEGPOVLMJMN-YSSFQJQWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 410.47, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at muscarinic M3 receptor (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O
InChIKey: FWPVXLYOKAOERT-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 432.45, ALogP 2.93, HBA 6, HBD 2, PSA 126.15, QED 0.61
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OFRWMWHKNKWEHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: KAUVVMPQUJSRIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Protein construct 	Rabbit Factor Xa purchased from Enzyme Research Laboratories (Lot: RBXa 330L)        Rabbit Factor Xa is prepared from homogeneous Rabbit Factor X by activation with Russells' Viper Venom. 	Reconstituted purchased 0.10 mg to 1.55 mg/ml in 20 mM Tris-HCl/ 0.7 M NaCl/ pH 7.4Compounds 	The 55 compounds were obtained from the K4DD collaboration partners:  	Sheraz Gul 	European Screening Port GmbHBuffers 	Coupling buffer :  	10 mM sodium acetate, pH 5.0 	Immobilisation : HBS- N, pH 7.5 	10 mM HEPES, 150 mM NaCl 	Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 	20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO 	Sample buffer :  	Identical to assay running buffer 	Regeneration solution : 	 identical to assay running bufferKinetic titration experiments of 50 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO
Measurement: Kd = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 472.89, ALogP 3.17, HBA 8, HBD 2, PSA 110.91, QED 0.45
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](F)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: SXIYSYYSKHUTQQ-RDJZCZTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.94, ALogP 3.08, HBA 6, HBD 2, PSA 83.44, QED 0.55
Compound (SMILES): CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 289.32, ALogP 0.59, HBA 8, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate by radiometric assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
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 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: XLAKJQPTOJHYDR-QTQXQZBYSA-M
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O
InChIKey: KDJGCVHPUMHUOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.36, ALogP 4.08, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
InChIKey: QYYJWWZJGZQJQV-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.46, ALogP 2.01, HBA 9, HBD 2, PSA 126.55, QED 0.67
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.75, ALogP 5.81, HBA 10, HBD 3, PSA 151.53, QED 0.06
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of fluorescein tagged BID BH3 peptide from GST-tagged recombinant Bcl-W (unknown origin) by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: FLSLEGPOVLMJMN-YSSFQJQWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.47, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O
InChIKey: FWPVXLYOKAOERT-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.45, ALogP 2.93, HBA 6, HBD 2, PSA 126.15, QED 0.61
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OFRWMWHKNKWEHT-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: KAUVVMPQUJSRIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Protein construct 	Factor Xa purchased from R&D Systems- Source : Sf9 derived, Met1-Lys488, C-terminal 10-His tag 	Reconstituted purchased 25 ug to 100 ug/mL in 25 mM MES, 150 mM NaCl, 5 mM CalCl2, pH 6.0 	http://rndsystems.com/products/ACFP1063Compounds 	The 55 compounds were obtained from the K4DD collaboration partners:  	Sheraz Gul 	European Screening Port GmbHBuffers 	Coupling buffer :  	10 mM sodium acetate, pH 5.0 	Immobilisation : HBS- N, pH 7.5 	10 mM HEPES, 150 mM NaCl 	Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 	20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO 	Sample buffer :  	Identical to assay running buffer 	Regeneration solution : 	 identical to assay running bufferKinetic titration experiments of 10 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO
Measurement: Kd = 13.67 nM (pChEMBL 7.860000133514404)
Descriptors: MW 472.89, ALogP 3.17, HBA 8, HBD 2, PSA 110.91, QED 0.45
Compound (SMILES): CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: MEK Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 289.32, ALogP 0.59, HBA 8, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
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 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: XLAKJQPTOJHYDR-QTQXQZBYSA-M
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O
InChIKey: KDJGCVHPUMHUOL-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.36, ALogP 4.08, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
InChIKey: QYYJWWZJGZQJQV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.46, ALogP 2.01, HBA 9, HBD 2, PSA 126.55, QED 0.67
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  32190 nM (pChEMBL 4.492000102996826)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.75, ALogP 5.81, HBA 10, HBD 3, PSA 151.53, QED 0.06
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N
Target: Bcl-2-like protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD36
Assay: Displacement of fluorescein tagged BID BH3 peptide from GST-tagged recombinant Bcl-B (unknown origin) by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: FLSLEGPOVLMJMN-YSSFQJQWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.47, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at M3 receptor (unknown origin)
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OFRWMWHKNKWEHT-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: KAUVVMPQUJSRIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with a flow rate of 10 uL/min using amine coupling 10 mM NaPP, pH 7,4, according to Biacore standard protocol. Factor Xa was applied at a concentration of 10 ug/mL. Contact time between 6-10 min, depending on the stability of the protein.Kinetic titration experiments were performed at 25 degrees C with a flow rate of 30 uL/min, a sample contact time of 120 s and a dissociation time of 300 s in running buffer containing 2% DMSO. Solvent correction cycles (eight correction points, 1.4% - 2.8% DMSO) were run at the beginning, in the middle and the end of the successive series. For surface conditioning ten start-up cycles (buffer injections) were run. Data points were collected at a sample rate of 10 Hz. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 5.855 nM (pChEMBL 8.229999542236328)
Descriptors: MW 472.89, ALogP 3.17, HBA 8, HBD 2, PSA 110.91, QED 0.45
Compound (SMILES): CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.32, ALogP 0.59, HBA 8, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
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 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: XLAKJQPTOJHYDR-QTQXQZBYSA-M
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O
InChIKey: KDJGCVHPUMHUOL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.36, ALogP 4.08, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
InChIKey: QYYJWWZJGZQJQV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.46, ALogP 2.01, HBA 9, HBD 2, PSA 126.55, QED 0.67
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 receptor in human HT-29 cells after 10 mins by dynamic mass redistribution assay
Measurement: EC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.75, ALogP 5.81, HBA 10, HBD 3, PSA 151.53, QED 0.06
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: FLSLEGPOVLMJMN-YSSFQJQWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.47, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OFRWMWHKNKWEHT-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.32, ALogP 0.59, HBA 8, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86