lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(F)c2)cc1
InChIKey: IHZARDTVDRKTHM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 476.49, ALogP 3.21, HBA 7, HBD 2, PSA 128.17, QED 0.44
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)n1
InChIKey: ZIWFXQFVSGOWAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 514.68, ALogP 3.48, HBA 10, HBD 2, PSA 116.24, QED 0.49
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: JETMDPCRAJXEPR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.55, ALogP 5.47, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CC(O)Cc2ccccc2)c1
InChIKey: OEPRBIZQOXUSFS-JAZPPYFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 364.49, ALogP 3.1, HBA 3, HBD 2, PSA 66.56, QED 0.83
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CC3(CC3)CN2C(=O)c2ccccc21)C1CC1
InChIKey: WLQXBRYTQYYCMW-REWPJTCUSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJF9
Assay: Inhibition of mouse SPPL2a in A20 cells assessed as CD74/p8 accumulation by flow cytometry
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 505.55, ALogP 2.73, HBA 5, HBD 2, PSA 111.71, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2
InChIKey: CUGMKURPXUMGSV-PHOGTTDVSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of recombinant human C-terminal 10His-tagged KLK14 (19 to 248 residues) expressed in mouse NS0 cells using fluorogenic Boc-VPR-AMC peptide as substrate by fluorescence based assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2481.92
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: FABGVXWXZKTQBP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.67, ALogP 4.07, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: WKKAVTNXNVPCCN-HSZRJFAPSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of human recombinant N-terminal full length His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.71, ALogP 5.85, HBA 4, HBD 0, PSA 57.92, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C#N)c3c2)CC1
InChIKey: VDIKOHJQRNCQAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.5, ALogP 2.76, HBA 7, HBD 1, PSA 85.9, QED 0.64
Compound (SMILES): C[N+]12CCC[C@@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-DJDUHJHYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): CC(C)c1cc(Cl)c2cc(C(=O)O)[nH]c2c1F
InChIKey: SOSKBOZUXWZYFU-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: ATP competitive inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 expressed in Escherichia coli BL21(DE3) using varying ATP levels after 30 mins by ADP-Glo luminescence assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 255.68, ALogP 3.78, HBA 1, HBD 2, PSA 53.09, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: HCMVIWOOWCOZRC-DVECYGJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux-based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 436.56, ALogP 3.6, HBA 7, HBD 3, PSA 120.56, QED 0.54
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(S(C)(=O)=O)c3)n2n1
InChIKey: RVNDFXJEYCICIV-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.44, ALogP 1.98, HBA 7, HBD 2, PSA 96.59, QED 0.7
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIKey: CDXLFYUUESQKHV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in HEK293 cells using AMC arachidonyl amide as substrate pre-incubated for 50 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 527.45, ALogP 5.06, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): CC[C@@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-AIHKSIKWSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCC1CCOCC1
InChIKey: NPGGQYKPWKEPMR-FENCIZKFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.67, ALogP 4.05, HBA 5, HBD 2, PSA 49.42, QED 0.44
Compound (SMILES): O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc[nH]1
InChIKey: QGNQQHOJIOHKGY-VAWYXSNFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 297.36, ALogP 5.22, HBA 1, HBD 1, PSA 32.86, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
InChIKey: FUGRWXRQJGJIER-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.5, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1
InChIKey: FAXXYODRCHXHTQ-HUBLWGQQSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK-C expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 372.35, ALogP 0.47, HBA 7, HBD 3, PSA 103.85, QED 0.69
Compound (SMILES): CN(C)CCCC1(c2ccc3ccccc3c2)OCc2cc(C#N)ccc21
InChIKey: INRNCTNIWPOYHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell membranes by scintillation counting method
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 356.47, ALogP 4.83, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
InChIKey: LQFUKCCOLHDWFK-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 by radioligand binding assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 631.78, ALogP 3.98, HBA 10, HBD 3, PSA 137.84, QED 0.17
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2c1ccccc1
InChIKey: FIOSAHIXTPQDQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.51, ALogP 3.13, HBA 4, HBD 1, PSA 89.7, QED 0.7
Compound (SMILES): CC(C)C[C@H]1C[C@@H](C)[C@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(C)cn1
InChIKey: WAFNVKVWBPXGHK-CGSMKXTHSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 helicase activity expressed in baculovirus infected Sf9 cells using 5'-[FITC]-UUCCCCUGCAUAAC-3'/5'-GUUAUGCAGGGGAACCAACGCAUAUCAGUGAGGAUU-3' RNA as substrate after 10 mins in presence of ATP by PAGE analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 384.45, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.88
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccncc4)cc3)c(N)c2c1C
InChIKey: NLBWOJVRNZGBAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 389.48, ALogP 3.88, HBA 6, HBD 2, PSA 93.79, QED 0.55
Compound (SMILES): CCCC[S@@+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIKey: LKPKDKDBZLBUIC-MUUNZHRXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.61, ALogP 4.62, HBA 8, HBD 1, PSA 92.68, QED 0.45
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: QLTMJJAAHXGJMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.64, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.53
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl
InChIKey: MFWQXZZXOUIDTN-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrated beta-lactamase reporter gene under control of STAT5 response elements in interferon regulatory factor 1 gene promoter by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 375.82, ALogP 2.49, HBA 7, HBD 2, PSA 115.19, QED 0.83
Compound (SMILES): C=CC(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: KIRCCODEAPBPMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin incubated for 2 to 90 mins by HTFR assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.55, ALogP 5.42, HBA 5, HBD 3, PSA 82.7, QED 0.18
Compound (SMILES): OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
InChIKey: GVANUSPDJMCBIK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.85, ALogP 2.16, HBA 6, HBD 1, PSA 56.9, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)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: OXZLRHPUSCOQNJ-YIPNQBBMSA-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 847.78, ALogP 0.26, HBA 8, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccn[nH]4)cc3n2)C[C@H](C)O1
InChIKey: CCDCSUFMDNCKDI-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of P13Kalpha (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.51, ALogP 2.53, HBA 8, HBD 1, PSA 79.4, QED 0.72
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1
InChIKey: CANJBMPYVDHPTB-BQYQJAHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus-infected insect cells using Luciferin-PFBE as substrate in presence of NADPH by P450-Glo luminescence assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2ncc(/C=N\O)c2c1
InChIKey: HQCCZCGQNSJNDG-YSMPRRRNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.38, ALogP 3.99, HBA 7, HBD 2, PSA 85.47, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(/C=N/O)cnn3c2)CC1
InChIKey: CAAIZYOGVIMUEU-KOEQRZSOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 423.52, ALogP 3.13, HBA 8, HBD 1, PSA 74.83, QED 0.25
Compound (SMILES): CSc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: YJKLTUUIJIUZDP-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.32, ALogP 4.14, HBA 4, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: LWDJYEJRZVMWMH-BJLQDIEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in HEK293T cells assessed as inhibition of Galphai-mediated cAMP accumulation after 15 mins by microbeta counting assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 396.36, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4C)cc(C(F)(F)F)c2)CC1
InChIKey: QIYCVICASXFGFF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O
InChIKey: AEQJLXICIKRMCT-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 452.51, ALogP 1.31, HBA 8, HBD 1, PSA 104.97, QED 0.7
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)S(=O)(=O)CC3)cc1
InChIKey: ZXADRTUZWSITDT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.4, ALogP 2.14, HBA 5, HBD 2, PSA 88.4, QED 0.56
Compound (SMILES): CC(C)N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: BCUWRSBWUJESED-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 345.49, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3nc(C)ccc23)c2ccc(F)c(O)c21
InChIKey: CIIHIZKWQHRFRR-BGUDKVOASA-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 434.43, ALogP 5.73, HBA 4, HBD 3, PSA 65.38, QED 0.46
Compound (SMILES): CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21
InChIKey: IGRYEDIMNMEBBU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 421.38, ALogP 4.14, HBA 7, HBD 3, PSA 101.31, QED 0.58
Compound (SMILES): CC(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: VTJHGMZHVOXJPG-QGZVFWFLSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of ERBB4 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 569.56, ALogP 5.15, HBA 7, HBD 2, PSA 118.51, QED 0.32
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN(C)C)cc1)c1ccccc1
InChIKey: WNMAXXDDBQOLPI-DQSJHHFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 492.58, ALogP 5.26, HBA 6, HBD 2, PSA 75.6, QED 0.27
Compound (SMILES): Cc1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4sccc4n3)CC2)cc1
InChIKey: UPOLOQZPGHKPJO-SNAWJCMRSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 509.68, ALogP 7.02, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1
InChIKey: VZAFGXCWAWRULT-UONOGXRCSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of GSK2833930A from human BRD9 incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.29, ALogP 2.44, HBA 5, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12
InChIKey: VADYPHREEXKWAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 477.52, ALogP 4.6, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1
InChIKey: KZSYSYPLRUUKEU-MUUNZHRXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 592.72, ALogP 4.45, HBA 7, HBD 3, PSA 147.9, QED 0.38
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
InChIKey: IVZKZONQVYTCKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by CO2 hydration assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.5, ALogP 2.37, HBA 6, HBD 1, PSA 106.25, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: SBTZWOUSCGFJJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 452.53, ALogP 3.14, HBA 5, HBD 1, PSA 98.93, QED 0.64
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: ALODLRYLTVWWDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.46, ALogP 3.59, HBA 4, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): O=C(O)C1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1
InChIKey: IJJJIHLGDRRLBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Activity against human A2AR assessed as inhibition of cAMP accumulation by cAMP functional assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2
InChIKey: CUGMKURPXUMGSV-PHOGTTDVSA-N
Target: Kallikrein-13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKR3
Assay: Inhibition of recombinant human C-terminal polyHis-tagged KLK13 (1 to 262 residues) expressed in HEK293 cells using fluorogenic Boc-VPR-AMC peptide as substrate by fluorescence based assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 2481.92
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: FABGVXWXZKTQBP-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 297.67, ALogP 4.07, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1
InChIKey: WKKAVTNXNVPCCN-HSZRJFAPSA-N
Target: ATP-dependent RNA helicase DHX29 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z478
Assay: Inhibition of human recombinant N-terminal full length FLAG-His-tagged DHX29 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.71, ALogP 5.85, HBA 4, HBD 0, PSA 57.92, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C#N)c3c2)CC1
InChIKey: VDIKOHJQRNCQAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.5, ALogP 2.76, HBA 7, HBD 1, PSA 85.9, QED 0.64
Compound (SMILES): CC(C)c1cc(Cl)c2cc(C(=O)O)[nH]c2c1F
InChIKey: SOSKBOZUXWZYFU-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 expressed in Escherichia coli BL21(DE3) using 1.5 ug/ml single stranded poly(U) RNA after 45 mins by ADP-Glo luminescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 255.68, ALogP 3.78, HBA 1, HBD 2, PSA 53.09, QED 0.86
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(S(C)(=O)=O)c3)n2n1
InChIKey: RVNDFXJEYCICIV-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 360.44, ALogP 1.98, HBA 7, HBD 2, PSA 96.59, QED 0.7
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIKey: CDXLFYUUESQKHV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenate using arachidonoyl-ethanolamide and anandamide [ethanolamine-1-3H] as substrate pre-incubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 527.45, ALogP 5.06, HBA 5, HBD 2, PSA 87.9, QED 0.4
Compound (SMILES): CC[C@@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-AIHKSIKWSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCC1CCOCC1
InChIKey: NPGGQYKPWKEPMR-FENCIZKFSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.67, ALogP 4.05, HBA 5, HBD 2, PSA 49.42, QED 0.44
Compound (SMILES): O=C(/C=C/c1c2ccccc2cc2ccccc12)c1ccc[nH]1
InChIKey: QGNQQHOJIOHKGY-VAWYXSNFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 297.36, ALogP 5.22, HBA 1, HBD 1, PSA 32.86, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
InChIKey: FUGRWXRQJGJIER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.5, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1
InChIKey: FAXXYODRCHXHTQ-HUBLWGQQSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant human N-terminal His-tagged KHK-A expressed in Escherichia coli BL21(DE3) using fructose as substrate incubated for 30 mins followed by ATP addition measured for 30 mins by pyruvate kinase-lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 372.35, ALogP 0.47, HBA 7, HBD 3, PSA 103.85, QED 0.69
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
InChIKey: LQFUKCCOLHDWFK-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 631.78, ALogP 3.98, HBA 10, HBD 3, PSA 137.84, QED 0.17
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibition of alpha4beta2 nAChR (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1
InChIKey: RZQWMJAOUJLEAM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant GST tagged PDGFRA cytoplasmic domain expressed in baculovirus expression system using Tyr 04 as substrate after 1 hr by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 5.13, HBA 5, HBD 2, PSA 89.55, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2c1ccccc1
InChIKey: FIOSAHIXTPQDQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 422.51, ALogP 3.13, HBA 4, HBD 1, PSA 89.7, QED 0.7
Compound (SMILES): CCCC[S@@+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
InChIKey: LKPKDKDBZLBUIC-MUUNZHRXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human A2A receptor by cAMP assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.61, ALogP 4.62, HBA 8, HBD 1, PSA 92.68, QED 0.45
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl
InChIKey: MFWQXZZXOUIDTN-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human whole blood assessed as decrease in cytokine-stimulated STAT phosphorylation preincubated for 20 mins followed by cytokine addition measured after 30 mins
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 375.82, ALogP 2.49, HBA 7, HBD 2, PSA 115.19, QED 0.83
Compound (SMILES): OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
InChIKey: GVANUSPDJMCBIK-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 357.85, ALogP 2.16, HBA 6, HBD 1, PSA 56.9, QED 0.78
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2ncc(/C=N\O)c2c1
InChIKey: HQCCZCGQNSJNDG-YSMPRRRNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 475.38, ALogP 3.99, HBA 7, HBD 2, PSA 85.47, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(/C=N/O)cnn3c2)CC1
InChIKey: CAAIZYOGVIMUEU-KOEQRZSOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 423.52, ALogP 3.13, HBA 8, HBD 1, PSA 74.83, QED 0.25
Compound (SMILES): CSc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: YJKLTUUIJIUZDP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.32, ALogP 4.14, HBA 4, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O
InChIKey: AEQJLXICIKRMCT-IBGZPJMESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin) assessed as CYP induction
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.51, ALogP 1.31, HBA 8, HBD 1, PSA 104.97, QED 0.7
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)S(=O)(=O)CC3)cc1
InChIKey: ZXADRTUZWSITDT-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.4, ALogP 2.14, HBA 5, HBD 2, PSA 88.4, QED 0.56
Compound (SMILES): CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21
InChIKey: IGRYEDIMNMEBBU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.38, ALogP 4.14, HBA 7, HBD 3, PSA 101.31, QED 0.58
Compound (SMILES): CC(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: VTJHGMZHVOXJPG-QGZVFWFLSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of FGR (unknown origin)
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 569.56, ALogP 5.15, HBA 7, HBD 2, PSA 118.51, QED 0.32
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN(C)C)cc1)c1ccccc1
InChIKey: WNMAXXDDBQOLPI-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 1106 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.58, ALogP 5.26, HBA 6, HBD 2, PSA 75.6, QED 0.27
Compound (SMILES): CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1
InChIKey: VZAFGXCWAWRULT-UONOGXRCSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Binding affinity to human partial length BRPF3 expressed in bacterial expression system by BROMOscan method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 377.29, ALogP 2.44, HBA 5, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCC(=O)Nc3ccc(C(=O)Nc4cccc5cccnc45)cc3)nc12
InChIKey: VADYPHREEXKWAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 477.52, ALogP 4.6, HBA 5, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): CCc1cc2ccc1CCOC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1
InChIKey: KZSYSYPLRUUKEU-MUUNZHRXSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of TPA (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 592.72, ALogP 4.45, HBA 7, HBD 3, PSA 147.9, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: SBTZWOUSCGFJJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 452.53, ALogP 3.14, HBA 5, HBD 1, PSA 98.93, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2
InChIKey: CUGMKURPXUMGSV-PHOGTTDVSA-N
Target: Kallikrein-12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKR0
Assay: Inhibition of recombinant human C-terminal 10His-tagged KLK12 (18 to 248 residues) expressed in mouse NS0 cells using fluorogenic Boc-VPR-AMC peptide as substrate by fluorescence based assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2481.92
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: FABGVXWXZKTQBP-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 297.67, ALogP 4.07, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C#N)c3c2)CC1
InChIKey: VDIKOHJQRNCQAT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.5, ALogP 2.76, HBA 7, HBD 1, PSA 85.9, QED 0.64
Compound (SMILES): CC(C)c1cc(Cl)c2cc(C(=O)O)[nH]c2c1F
InChIKey: SOSKBOZUXWZYFU-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Binding affinity to full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetric method
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 255.68, ALogP 3.78, HBA 1, HBD 2, PSA 53.09, QED 0.86
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(S(C)(=O)=O)c3)n2n1
InChIKey: RVNDFXJEYCICIV-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 360.44, ALogP 1.98, HBA 7, HBD 2, PSA 96.59, QED 0.7
Compound (SMILES): CC[C@@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-AIHKSIKWSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCC1CCOCC1
InChIKey: NPGGQYKPWKEPMR-FENCIZKFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.67, ALogP 4.05, HBA 5, HBD 2, PSA 49.42, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
InChIKey: FUGRWXRQJGJIER-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 442.5, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
InChIKey: LQFUKCCOLHDWFK-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 631.78, ALogP 3.98, HBA 10, HBD 3, PSA 137.84, QED 0.17
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Agonist activity at 5-HT3 receptor (unknown origin)
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76