lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1
InChIKey: LPMUIPFHMOGKEV-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 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: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
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): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1A1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based 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: 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 = 6309.6 nM (pChEMBL 5.199999809265137)
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-24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5R2
Assay: Inhibition of MMP24
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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: OAMVIBKEICGPKK-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 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of Ck1delta
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
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(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 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
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: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) 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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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: Matrix metalloproteinase-25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPA2
Assay: Inhibition of MMP25
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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium flow during phase-II compound dosed after histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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: Matrix metalloproteinase-26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRE1
Assay: Inhibition of MMP26
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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-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 = 5901.81 nM (pChEMBL 5.230000019073486)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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 ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
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(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO 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): 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: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of human OAT3 expressed in HEK cells assessed as reduction of [3H]-estrone sulfate uptake by radioactivity counting analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 452.49, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.56
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
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: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK1
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(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 952.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
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
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
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: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 414.33 nM (pChEMBL 6.380000114440918)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
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 Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1305.27 nM (pChEMBL 5.880000114440918)
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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FES
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(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 767.24 nM (pChEMBL 6.119999885559082)
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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence 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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: PC3M Cytotoxicity. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
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
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 728.95 nM (pChEMBL 6.139999866485596)
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: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of PKCgamma
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
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(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 45.77 nM (pChEMBL 7.340000152587891)
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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO 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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2924.83 nM (pChEMBL 5.53000020980835)
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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO 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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3Beta
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: PDSP Secondary Binding target: DRD2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1547.75 nM (pChEMBL 5.809999942779541)
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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 22740.5 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR
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(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 461.42 nM (pChEMBL 6.340000152587891)
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: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO 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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 kinase domain
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: PDSP Secondary Binding target: HRH2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 215.25 nM (pChEMBL 6.670000076293945)
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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based 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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EPHA2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 418.5 nM (pChEMBL 6.380000114440918)
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) 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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDC4
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK4
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PDSP Secondary Binding target: HTR1E - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5565.45 nM (pChEMBL 5.25)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity 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): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Inhibition of MK3
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 725.83 nM (pChEMBL 6.139999866485596)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.47, ALogP 2.78, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: MRJFSYVZVJCLMM-ULJHMMPZSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.51, ALogP 3.42, HBA 6, HBD 1, PSA 105.14, QED 0.67