lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChIKey: QWNGDOXELSIKNT-IFMALSPDSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at human PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.59, ALogP 4, HBA 6, HBD 0, PSA 67.79, QED 0.49
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: KNNZNIYGBLJIFV-GDLMWWPGSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of YFP-tagged ACKR3 D179N mutant (unknown origin) expressed in HEK293E cells assessed as induction of Rluc-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 899.07, ALogP 2.56, HBA 8, HBD 9, PSA 265.17, QED 0.05
Compound (SMILES): FC(F)(F)c1ccc2c(Nc3ccc(Cl)nc3)n[nH]c2c1
InChIKey: GNYBHKXPQGYGCV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 312.68, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: HHDJZPNFXJLNJK-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as reduction in quinpirole-mediated beta-arrestin 2 recruitment preincubated for 15 mins followed by quinpirole addition measured for 1 sec by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.65, ALogP 4.54, HBA 5, HBD 2, PSA 75.06, QED 0.31
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIKey: QDDQIPUKAXBMBX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Displacement of [33P]-S1P from rat S1P1 receptor after 60 mins by scintillation counting method
Measurement: Ki = 0.772 nM (pChEMBL 9.109999656677246)
Descriptors: MW 435.56, ALogP 4.96, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): O=C1COc2c(N3CCNCC3)ccc(O)c2N1
InChIKey: DXAXPAZZEGLINI-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.27, ALogP 0.13, HBA 5, HBD 3, PSA 73.83, QED 0.62
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCc2ccccc2)CC1
InChIKey: OJINAULTAMERKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 376.54, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: KDOQEEMQPHIANX-NFBKMPQASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: GPCRScan assay: inhibition of Sigma 1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 539.53, ALogP 5.45, HBA 7, HBD 1, PSA 84.48, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)[C@H]1CCCN1.Cl
InChIKey: NBVFGQHCNIZKKI-SKFKWQMISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4 (unknown origin) using testosterone as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 368.41, ALogP 2.95, HBA 3, HBD 4, PSA 86.02, QED 0.63
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: VTZNCZMXJPQUPZ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human HDAC5 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 490.51, ALogP 4.07, HBA 8, HBD 2, PSA 108.25, QED 0.21
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: FSDAUVLAUAMZLQ-RUZZFIIFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed as reduction in [3H]-norepinephrine uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.94, ALogP 1.83, HBA 10, HBD 3, PSA 122.39, QED 0.39
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIKey: MTVYRGXACZGKJC-XCZPVHLTSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A expressed insect sf9 cells by radiometric assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 728.6, ALogP 5.4, HBA 8, HBD 0, PSA 129.39, QED 0.13
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4cccnc4F)cc3)c(N)c2c1C
InChIKey: BPGQEZBPFDQHIA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): CC(C)c1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc3c(c2)CN(c2cncnc2)CC3C)c1
InChIKey: YVFSNJNTIVOKAV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 498.68, ALogP 4.72, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): C[C@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: HNKLUXSZXIDIAN-NWDGAFQWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCNC3)nc21
InChIKey: DLDXMINZRQNSDI-CQSZACIVSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.92, ALogP 3.55, HBA 8, HBD 4, PSA 105.71, QED 0.49
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc2N1
InChIKey: VAGLBALSMGUHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.54, ALogP 3.03, HBA 7, HBD 2, PSA 83.5, QED 0.62
Compound (SMILES): COc1cccc(CC[N+](C)(C)C)c1.O=C[O-]
InChIKey: IWYIVUSCDFVNHC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M2 receptor expressed in CHO-FlpIn cells after 6 hrs by liquid scintillation counting method
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 194.3, ALogP 1.94, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): Clc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: GQHOZRVWFHUSGK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 268.71, ALogP 3.53, HBA 3, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C
InChIKey: SFMJNHNUOVADRW-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Affinity Biochemical interaction: (SelectScreen Z'lyte assay (Invitrogen)) EUB0000045b BMX
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.6, ALogP 5.01, HBA 6, HBD 2, PSA 110.16, QED 0.24
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: HHTIJHCFCZBRNC-JTQLQIEISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 330.42, ALogP 2.09, HBA 8, HBD 2, PSA 88.23, QED 0.53
Compound (SMILES): CC1(C)C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2ccc(F)c(O)c21
InChIKey: BBICQKYRAXECKV-PZJWPPBQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to recombinant human progesterone receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.41, ALogP 4.5, HBA 4, HBD 4, PSA 85.35, QED 0.45
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)n2n1
InChIKey: WCXPUTJZKXHALD-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 326.36, ALogP 2.28, HBA 6, HBD 3, PSA 99.75, QED 0.64
Compound (SMILES): CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: LIYLICKKTYEDQP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 349.26, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PQCXEFURFXSKIG-UTLBBGHISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in high doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 15 mins by HTRF method
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1743.06
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha1beta3alpha1-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1
InChIKey: GZBULYAKSCNNPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of recombinant human N-terminal His-tagged full length PRMT7 expressed in baculovirus using of histone H4 as substrate preincubated for 15 mins followed by substrate/[3H]-SAM addition measured after 240 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.31, QED 0.51
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H]1O
InChIKey: QHRWVXZCSCFZGP-QDEZUTFSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Enhancing of [3H]mazindol binding to recombinant human NET expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.88, ALogP 0.77, HBA 11, HBD 3, PSA 131.62, QED 0.39
Compound (SMILES): CCC(C)(C)C(=O)N(O)Cc1ccccc1
InChIKey: AVYVHIKSFXVDBG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 221.3, ALogP 2.84, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: ZHTTYHJAFCQYBD-XHPANXIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of [125I]-NDP-MSH from mouse MC4R expressed in HEK293 cells after 1 hr by gamma counting
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 838.77, ALogP 2.24, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: XRIVHXPJBXAZDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 433.51, ALogP 2.86, HBA 7, HBD 2, PSA 86.1, QED 0.44
Compound (SMILES): CCCN1CCN(c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: RKJGOTQLYDWXJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes1
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.36, ALogP 1.77, HBA 4, HBD 2, PSA 59.57, QED 0.9
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: MHCDDXAEFSSFCT-XLOJCVSZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using CEC as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 709.42, ALogP 8.16, HBA 8, HBD 3, PSA 115.57, QED 0.14
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(NC(=N)N)cc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: SVWRACUPENKEAF-ZOCRTVNTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YRpNA as substrate after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1547.78
Compound (SMILES): CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YELPLVUUDHOICI-KRWDZBQOSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.44, ALogP 2.48, HBA 6, HBD 2, PSA 99.83, QED 0.68
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1
InChIKey: MPDPEUALCUWORP-RUDMXATFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver CYP2C19 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnccc4o3)NC(=O)NC1=O)C2
InChIKey: QOWBVKQSFCSJAK-FQEVSTJZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin)
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.37, ALogP 1.53, HBA 6, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): Cc1cc(-c2cc(C(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: RKBMAROJKLHAMI-IBGZPJMESA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of CRIK (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.43, ALogP 4.53, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC3CC3)n2)CC1
InChIKey: FGGZSKMAUOZIQL-ZRRKCSAHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in HEK293 cells assessed as reduction in norepinephrine reuptake
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 515.66, ALogP 2.44, HBA 8, HBD 2, PSA 99.41, QED 0.45
Compound (SMILES): C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1
InChIKey: SFLKJNSBBVSPFE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by Z'-LYTE Kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 691.62, ALogP 6.66, HBA 9, HBD 3, PSA 124.19, QED 0.15
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIKey: RZCBDSQDFHKZDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 526.67, ALogP 5.58, HBA 8, HBD 3, PSA 125.95, QED 0.27
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=O)c3)n2n1
InChIKey: OHARPIGKJAKOCM-AWEZNQCLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 310.36, ALogP 2.39, HBA 6, HBD 2, PSA 79.52, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc(C(C)(C)C)cc3)nn1)CC2
InChIKey: VWVGKMQPCSSADW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 0.05 uM measured after 48 hrs by MTT assay (Rvb = 43.75 uM)
Measurement: IC50 = 37180 nM (pChEMBL 4.429999828338623)
Descriptors: MW 569.71, ALogP 5.48, HBA 8, HBD 1, PSA 90.74, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: RDCIPOBDQMOUKD-LXJGJVCSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1632.89
Compound (SMILES): COC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4ccsc4n3)CC2)cc1
InChIKey: SPWBTVFPPJDKLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 527.65, ALogP 5.84, HBA 9, HBD 1, PSA 100.37, QED 0.3
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: KNNZNIYGBLJIFV-GDLMWWPGSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of YFP-tagged ACKR3 S198R mutant (unknown origin) expressed in HEK293E cells assessed as induction of Rluc-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 899.07, ALogP 2.56, HBA 8, HBD 9, PSA 265.17, QED 0.05
Compound (SMILES): FC(F)(F)c1ccc2c(Nc3ccc(Cl)nc3)n[nH]c2c1
InChIKey: GNYBHKXPQGYGCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of TRPV1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.68, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: HHDJZPNFXJLNJK-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 by BRET assay
Measurement: EC50 = 1153.5 nM (pChEMBL 5.940000057220459)
Descriptors: MW 487.65, ALogP 4.54, HBA 5, HBD 2, PSA 75.06, QED 0.31
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIKey: QDDQIPUKAXBMBX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48303
Assay: Agonist activity at rat S1P1 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by ELISA
Measurement: EC50 = 0.0286 nM (pChEMBL 10.539999961853027)
Descriptors: MW 435.56, ALogP 4.96, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): O=C1COc2c(N3CCNCC3)ccc(O)c2N1
InChIKey: DXAXPAZZEGLINI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes1
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 249.27, ALogP 0.13, HBA 5, HBD 3, PSA 73.83, QED 0.62
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCc2ccccc2)CC1
InChIKey: OJINAULTAMERKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.54, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: KDOQEEMQPHIANX-NFBKMPQASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1192.34 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.53, ALogP 5.45, HBA 7, HBD 1, PSA 84.48, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)[C@H]1CCCN1.Cl
InChIKey: NBVFGQHCNIZKKI-SKFKWQMISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of microsomal CYP1A2 (unknown origin) using phenacetin as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 = 17730 nM (pChEMBL 4.75)
Descriptors: MW 368.41, ALogP 2.95, HBA 3, HBD 4, PSA 86.02, QED 0.63
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: VTZNCZMXJPQUPZ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 490.51, ALogP 4.07, HBA 8, HBD 2, PSA 108.25, QED 0.21
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: FSDAUVLAUAMZLQ-RUZZFIIFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Enhancing of [125I]RTI-55 binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.94, ALogP 1.83, HBA 10, HBD 3, PSA 122.39, QED 0.39
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIKey: MTVYRGXACZGKJC-XCZPVHLTSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A expressed insect sf9 cells by radiometric assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 728.6, ALogP 5.4, HBA 8, HBD 0, PSA 129.39, QED 0.13
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4cccnc4F)cc3)c(N)c2c1C
InChIKey: BPGQEZBPFDQHIA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): C[C@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: HNKLUXSZXIDIAN-NWDGAFQWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCNC3)nc21
InChIKey: DLDXMINZRQNSDI-CQSZACIVSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.92, ALogP 3.55, HBA 8, HBD 4, PSA 105.71, QED 0.49
Compound (SMILES): COc1cccc(CC[N+](C)(C)C)c1.O=C[O-]
InChIKey: IWYIVUSCDFVNHC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M2 receptor expressed in CHO-FlpIn cells after 6 hrs by liquid scintillation counting method
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 194.3, ALogP 1.94, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): Clc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: GQHOZRVWFHUSGK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 268.71, ALogP 3.53, HBA 3, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C
InChIKey: SFMJNHNUOVADRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Selectivity interaction (Invitrogen SelectScreen (enzymatic activity assay)) EUB0000045b EGFR
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 524.6, ALogP 5.01, HBA 6, HBD 2, PSA 110.16, QED 0.24
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: HHTIJHCFCZBRNC-JTQLQIEISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 330.42, ALogP 2.09, HBA 8, HBD 2, PSA 88.23, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)n2n1
InChIKey: WCXPUTJZKXHALD-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.36, ALogP 2.28, HBA 6, HBD 3, PSA 99.75, QED 0.64
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha1beta3gamma2 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1
InChIKey: GZBULYAKSCNNPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT8 (61 to 394 residues) expressed in baculovirus infected Sf9 cell expression system using of histone H3 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.31, QED 0.51
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H]1O
InChIKey: QHRWVXZCSCFZGP-QDEZUTFSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of recombinant human NET expressed in HEK293 cell membranes assessed as reduction in [3H]-norepinephrine uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 449.88, ALogP 0.77, HBA 11, HBD 3, PSA 131.62, QED 0.39
Compound (SMILES): CCC(C)(C)C(=O)N(O)Cc1ccccc1
InChIKey: AVYVHIKSFXVDBG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 221.3, ALogP 2.84, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: XRIVHXPJBXAZDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing (EA)beta-arrestin2 assessed as induction of beta-arrestin2 recruitment after 5 hrs by chemiluminescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.51, ALogP 2.86, HBA 7, HBD 2, PSA 86.1, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: MHCDDXAEFSSFCT-XLOJCVSZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using AMMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 709.42, ALogP 8.16, HBA 8, HBD 3, PSA 115.57, QED 0.14
Compound (SMILES): CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YELPLVUUDHOICI-KRWDZBQOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 381.44, ALogP 2.48, HBA 6, HBD 2, PSA 99.83, QED 0.68
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1
InChIKey: MPDPEUALCUWORP-RUDMXATFSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 cells using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnccc4o3)NC(=O)NC1=O)C2
InChIKey: QOWBVKQSFCSJAK-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin)
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 392.37, ALogP 1.53, HBA 6, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): Cc1cc(-c2cc(C(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: RKBMAROJKLHAMI-IBGZPJMESA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of AURC (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 349.43, ALogP 4.53, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1
InChIKey: SFLKJNSBBVSPFE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) by Z'-LYTE Kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 691.62, ALogP 6.66, HBA 9, HBD 3, PSA 124.19, QED 0.15
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C=O)c3)n2n1
InChIKey: OHARPIGKJAKOCM-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.36, ALogP 2.39, HBA 6, HBD 2, PSA 79.52, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc(C(C)(C)C)cc3)nn1)CC2
InChIKey: VWVGKMQPCSSADW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 0.1 uM measured after 48 hrs by MTT assay (Rvb = 43.75 uM)
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 569.71, ALogP 5.48, HBA 8, HBD 1, PSA 90.74, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: RDCIPOBDQMOUKD-LXJGJVCSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1632.89
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: KNNZNIYGBLJIFV-GDLMWWPGSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of YFP-tagged ACKR3 S198R mutant (unknown origin) expressed in HEK293E cells assessed as induction of Rluc-tagged beta-arrestin-2 recruitment after 30 mins by BRET assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 899.07, ALogP 2.56, HBA 8, HBD 9, PSA 265.17, QED 0.05
Compound (SMILES): FC(F)(F)c1ccc2c(Nc3ccc(Cl)nc3)n[nH]c2c1
InChIKey: GNYBHKXPQGYGCV-UHFFFAOYSA-N
Target: Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95340
Assay: Binding affinity to SK2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.68, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: HHDJZPNFXJLNJK-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in forskolin stimulated-HEK293 cells coexpressing renilla luciferase-fused Galphai1/GFP10-fused Ggamma2 assessed as inhibition of quinpirole-induced Galphai1 activation by BRET assay
Measurement: IC50 = 2971.7 nM (pChEMBL 5.53000020980835)
Descriptors: MW 487.65, ALogP 4.54, HBA 5, HBD 2, PSA 75.06, QED 0.31
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIKey: QDDQIPUKAXBMBX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting method
Measurement: Ki > 5450 nM (pChEMBL 5.263999938964844)
Descriptors: MW 435.56, ALogP 4.96, HBA 4, HBD 1, PSA 59, QED 0.6
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCc2ccccc2)CC1
InChIKey: OJINAULTAMERKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 376.54, ALogP 4.7, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: KDOQEEMQPHIANX-NFBKMPQASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.53, ALogP 5.45, HBA 7, HBD 1, PSA 84.48, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)[C@H]1CCCN1.Cl
InChIKey: NBVFGQHCNIZKKI-SKFKWQMISA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of microsomal CYP2B6 (unknown origin) using bupropion as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 368.41, ALogP 2.95, HBA 3, HBD 4, PSA 86.02, QED 0.63
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: VTZNCZMXJPQUPZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 490.51, ALogP 4.07, HBA 8, HBD 2, PSA 108.25, QED 0.21
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: FSDAUVLAUAMZLQ-RUZZFIIFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Enhancing of [3H]mazindol binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.94, ALogP 1.83, HBA 10, HBD 3, PSA 122.39, QED 0.39
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
InChIKey: MTVYRGXACZGKJC-XCZPVHLTSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human recombinant PDE8A1 expressed insect sf9 cells by radiometric assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 728.6, ALogP 5.4, HBA 8, HBD 0, PSA 129.39, QED 0.13
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4cccnc4F)cc3)c(N)c2c1C
InChIKey: BPGQEZBPFDQHIA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activity at human M1 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): C[C@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C
InChIKey: HNKLUXSZXIDIAN-NWDGAFQWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): COc1cccc(CC[N+](C)(C)C)c1.O=C[O-]
InChIKey: IWYIVUSCDFVNHC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M3 receptor expressed in CHO-FlpIn cells after 6 hrs by liquid scintillation counting method
Measurement: Ki = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 194.3, ALogP 1.94, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): Clc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: GQHOZRVWFHUSGK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 268.71, ALogP 3.53, HBA 3, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C
InChIKey: SFMJNHNUOVADRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Selectivity interaction (Invitrogen SelectScreen (enzymatic activity assay)) EUB0000045b JAK3
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 524.6, ALogP 5.01, HBA 6, HBD 2, PSA 110.16, QED 0.24
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: HHTIJHCFCZBRNC-JTQLQIEISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.42, ALogP 2.09, HBA 8, HBD 2, PSA 88.23, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)n2n1
InChIKey: WCXPUTJZKXHALD-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.36, ALogP 2.28, HBA 6, HBD 3, PSA 99.75, QED 0.64
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P30191
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha1-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59