lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: DCKMTGBFLNPJPS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: CVMUHXWSBHMVGZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 541.68, ALogP 5.72, HBA 9, HBD 0, PSA 72.84, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZIJIMHMKDXTURQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 512.64, ALogP 6.57, HBA 8, HBD 0, PSA 69.6, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SRNHAKVSFVSSPN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZEXJBANGHOAHDZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(F)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: KBJCTAIADOTYHC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NQHMMDRPRXVCLT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: UJBJAMOSBBJZBK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZUXFIRWLAQBCCS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NACVPONJWZPHAP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: PIQNNSKBFMKWGB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBB2 by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: RGGYJEYZTPRESN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 559.67, ALogP 5.86, HBA 9, HBD 0, PSA 72.84, QED 0.21
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1ccc2ccccc2c1
InChIKey: IWLZOZCKKUEBQR-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 4.8, HBA 4, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: BAXFMLZOUPMNQW-ZHACJKMWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.46, ALogP 4.8, HBA 4, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): O=C(O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: SREGRCFSXVBPIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.48, ALogP 4.72, HBA 4, HBD 1, PSA 64.35, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: LPMUIPFHMOGKEV-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 = 9137 nM (pChEMBL 5.039999961853027)
Descriptors: MW 420.42, ALogP 2.36, HBA 6, HBD 1, PSA 104.22, QED 0.81
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12
InChIKey: HUNTUYGOSLDWGM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 11682 nM (pChEMBL 4.929999828338623)
Descriptors: MW 450.58, ALogP 5.35, HBA 5, HBD 1, PSA 49.64, QED 0.4
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: OAMVIBKEICGPKK-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1
InChIKey: CPJKJYRQDTXRIM-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.49, ALogP 3.79, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1.Cl
InChIKey: AOLWGWFOTMKZOC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.43, ALogP 4.13, HBA 5, HBD 1, PSA 46.62, QED 0.77
Compound (SMILES): O=C(O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIKey: MXEWFUONLMVUJE-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.39, ALogP 3.49, HBA 7, HBD 2, PSA 114.18, QED 0.53
Compound (SMILES): Br.CCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: KDEBGIMNCASXLM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 216.33, ALogP 2.35, HBA 2, HBD 1, PSA 28.78, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: IIDBTGTXYSBETK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.34, ALogP 4.1, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: UQCPLKYCEZJXES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C)C1
InChIKey: IBUHDDLETPJVGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 304.44, ALogP 4.18, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CC(=C\c1ccc(Cl)cc1)/C(C)=N/O
InChIKey: MHTJEUOFLVQMCL-NJHPPEEMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 209.68, ALogP 3.59, HBA 2, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 319.45, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: HNIFCPBQMKPRCX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR receptor expressed in HEK293FT cells assessed as inhibition of LIT-001-induced response incubated for 30 mins by beta-arrestin recruitment assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.84, ALogP 2.88, HBA 8, HBD 0, PSA 74.53, QED 0.58
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIKey: VWVSBHGCDBMOOT-IIEHVVJPSA-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 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: YKMSTUDOGGAEJH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.86, ALogP 3.55, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIKey: KOTGODCEORJYIF-QAQDUYKDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.49, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.56
Compound (SMILES): Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: XONRTPBYDAFIRW-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.54, ALogP 5.62, HBA 5, HBD 3, PSA 105.75, QED 0.28
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3F)CC2)nc2ccccc21
InChIKey: AMADNKXMEDYTCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 323.42, ALogP 4.09, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: DCKMTGBFLNPJPS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: CVMUHXWSBHMVGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 541.68, ALogP 5.72, HBA 9, HBD 0, PSA 72.84, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZIJIMHMKDXTURQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.64, ALogP 6.57, HBA 8, HBD 0, PSA 69.6, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SRNHAKVSFVSSPN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZEXJBANGHOAHDZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(F)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: KBJCTAIADOTYHC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NQHMMDRPRXVCLT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: UJBJAMOSBBJZBK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZUXFIRWLAQBCCS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NACVPONJWZPHAP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: PIQNNSKBFMKWGB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta by microplate scintillation counting
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: RGGYJEYZTPRESN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 559.67, ALogP 5.86, HBA 9, HBD 0, PSA 72.84, QED 0.21
Compound (SMILES): O=C(O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: SREGRCFSXVBPIJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.48, ALogP 4.72, HBA 4, HBD 1, PSA 64.35, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: LPMUIPFHMOGKEV-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 420.42, ALogP 2.36, HBA 6, HBD 1, PSA 104.22, QED 0.81
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: OAMVIBKEICGPKK-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1.Cl
InChIKey: AOLWGWFOTMKZOC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.43, ALogP 4.13, HBA 5, HBD 1, PSA 46.62, QED 0.77
Compound (SMILES): O=C(O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIKey: MXEWFUONLMVUJE-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: IC50  11586 nM (pChEMBL 4.935999870300293)
Descriptors: MW 410.39, ALogP 3.49, HBA 7, HBD 2, PSA 114.18, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: IIDBTGTXYSBETK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 4.1, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: UQCPLKYCEZJXES-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C)C1
InChIKey: IBUHDDLETPJVGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]lysergic acid from 5-HT7 receptor (unknown origin)
Measurement: Ki = 0.153 nM (pChEMBL 9.8100004196167)
Descriptors: MW 304.44, ALogP 4.18, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CC(=C\c1ccc(Cl)cc1)/C(C)=N/O
InChIKey: MHTJEUOFLVQMCL-NJHPPEEMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Antagonist activity at mouse TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 209.68, ALogP 3.59, HBA 2, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]Lysergic acid from human recombinant 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 319.45, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: HNIFCPBQMKPRCX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human V2 receptor expressed in HEK293FT cells assessed as inhibition of LIT-001-induced response incubated for 30 mins by beta-arrestin recruitment assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 419.84, ALogP 2.88, HBA 8, HBD 0, PSA 74.53, QED 0.58
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIKey: VWVSBHGCDBMOOT-IIEHVVJPSA-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 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: YKMSTUDOGGAEJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.86, ALogP 3.55, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIKey: KOTGODCEORJYIF-QAQDUYKDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.49, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.56
Compound (SMILES): Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: XONRTPBYDAFIRW-NRFANRHFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.54, ALogP 5.62, HBA 5, HBD 3, PSA 105.75, QED 0.28
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: DCKMTGBFLNPJPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: SRNHAKVSFVSSPN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZEXJBANGHOAHDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccc(F)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: KBJCTAIADOTYHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NQHMMDRPRXVCLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: UJBJAMOSBBJZBK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZUXFIRWLAQBCCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(Cl)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: NACVPONJWZPHAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 575.14, ALogP 6.33, HBA 9, HBD 1, PSA 75.64, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: PIQNNSKBFMKWGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.69, ALogP 6.69, HBA 9, HBD 1, PSA 75.64, QED 0.19
Compound (SMILES): O=C(O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: SREGRCFSXVBPIJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 400.48, ALogP 4.72, HBA 4, HBD 1, PSA 64.35, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: LPMUIPFHMOGKEV-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.42, ALogP 2.36, HBA 6, HBD 1, PSA 104.22, QED 0.81
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: OAMVIBKEICGPKK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1.Cl
InChIKey: AOLWGWFOTMKZOC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.43, ALogP 4.13, HBA 5, HBD 1, PSA 46.62, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: IIDBTGTXYSBETK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 279.34, ALogP 4.1, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: UQCPLKYCEZJXES-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C)C1
InChIKey: IBUHDDLETPJVGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6 receptor (unknown origin)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 304.44, ALogP 4.18, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.45, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: HNIFCPBQMKPRCX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 419.84, ALogP 2.88, HBA 8, HBD 0, PSA 74.53, QED 0.58
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIKey: VWVSBHGCDBMOOT-IIEHVVJPSA-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 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: YKMSTUDOGGAEJH-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. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 340.86, ALogP 3.55, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIKey: KOTGODCEORJYIF-QAQDUYKDSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of MMP15
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.49, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.56
Compound (SMILES): Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: XONRTPBYDAFIRW-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.54, ALogP 5.62, HBA 5, HBD 3, PSA 105.75, QED 0.28
Compound (SMILES): O=C(O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: SREGRCFSXVBPIJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 2% BSA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.48, ALogP 4.72, HBA 4, HBD 1, PSA 64.35, QED 0.44
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 792.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: LPMUIPFHMOGKEV-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 420.42, ALogP 2.36, HBA 6, HBD 1, PSA 104.22, QED 0.81
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: OAMVIBKEICGPKK-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1.Cl
InChIKey: AOLWGWFOTMKZOC-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  17400 nM (pChEMBL 4.758999824523926)
Descriptors: MW 349.43, ALogP 4.13, HBA 5, HBD 1, PSA 46.62, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: IIDBTGTXYSBETK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.34, ALogP 4.1, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: UQCPLKYCEZJXES-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 25929 nM (pChEMBL 4.590000152587891)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C)C1
InChIKey: IBUHDDLETPJVGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 304.44, ALogP 4.18, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 319.45, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChIKey: VWVSBHGCDBMOOT-IIEHVVJPSA-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 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: YKMSTUDOGGAEJH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.86, ALogP 3.55, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIKey: KOTGODCEORJYIF-QAQDUYKDSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of MMP16
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.49, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.56
Compound (SMILES): Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: XONRTPBYDAFIRW-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.54, ALogP 5.62, HBA 5, HBD 3, PSA 105.75, QED 0.28
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67