lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c3cccc(Cl)c3n2)cc1
InChIKey: NYQWHELPSMXDJW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 552.98, ALogP 6.87, HBA 3, HBD 1, PSA 65.54, QED 0.3
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CC1SC(=O)NC1=O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: QKZZXQLQWKYGRH-VGAJERRHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 547.66
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1CCNC1CC1
InChIKey: CTEQMWSOXVPUFG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.58, ALogP 5.7, HBA 5, HBD 2, PSA 68.18, QED 0.26
Compound (SMILES): Oc1ccccc1C1=NC(Cc2c[nH]cn2)CS1
InChIKey: AGJYNAQBTFSPHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 259.33, ALogP 2.22, HBA 4, HBD 2, PSA 61.27, QED 0.89
Compound (SMILES): Cn1cncc1C(O)(c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1)c1ccnc2ccccc12
InChIKey: WJKGZJAHZBSGPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 511.41, ALogP 6.77, HBA 5, HBD 1, PSA 63.83, QED 0.27
Compound (SMILES): Cn1ncc2cc(CC(=O)Nc3nn(Cc4ccc(F)c(F)c4)cc3C#N)ccc21
InChIKey: TZDWHPRZIBFLNB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.4, ALogP 3.15, HBA 6, HBD 1, PSA 88.53, QED 0.55
Compound (SMILES): O=C1C2CCC(C2)N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: BEERPRMSTNISRY-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 370.4, ALogP 3.44, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): Cc1ccc(CCCCCC(=O)N2CCOC2=O)cc1
InChIKey: OGEVLFLWRHGXHS-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 275.35, ALogP 3.08, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: FJWPTBSBOVWCSS-AATRIKPKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccco2)n1
InChIKey: LLJSRUPSMPLORG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 43590 nM (pChEMBL 4.360000133514404)
Descriptors: MW 190.2, ALogP 1.78, HBA 4, HBD 0, PSA 48.03, QED 0.69
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NCc1ccc(O)cc1
InChIKey: NBUJKPAFUKZFGW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 319.36, ALogP 2.87, HBA 4, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3noc4ccccc34)cc2)n1
InChIKey: ZZIVLVSLTIYADD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.5, ALogP 4.98, HBA 8, HBD 2, PSA 119.24, QED 0.33
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(NCC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: NQWXKTSVIQGWSJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 552.61, ALogP 2.08, HBA 11, HBD 1, PSA 127.6, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: DAVCOFDJAOIDDP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 504.51, ALogP 5.91, HBA 3, HBD 1, PSA 65.54, QED 0.38
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@@H](NC(=O)N[C@@H](CO)C(C)C)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: IVHDQNVBUVSULX-ZEVJAHDQSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 522.67, ALogP 5.3, HBA 6, HBD 5, PSA 111.2, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc(C(F)(F)F)cc2)cc1F
InChIKey: SOKFLWCZUBZWKW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 522.48, ALogP 3.7, HBA 8, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): O=c1[nH]c2ccccc2n1CC(O)c1ccc(F)cc1
InChIKey: LEEBKMFOTKBLQW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 99940 nM (pChEMBL 4)
Descriptors: MW 272.28, ALogP 2.2, HBA 3, HBD 2, PSA 58.02, QED 0.77
Compound (SMILES): O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H]1C[C@@H]1c1cccnc1
InChIKey: ZFFWKXDUNGUFER-RTWAWAEBSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length recombinant C-terminal His8-tagged human NAMPT using 15N-CONH2Nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins by mass spectrometric analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 397.43, ALogP 3.62, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=c1c2cnn(CC3CC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: LCTDEBWGGOLDFQ-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 406.49, ALogP 4.42, HBA 6, HBD 0, PSA 52.71, QED 0.35
Compound (SMILES): N[C@@H]1CCCN(c2cc(=O)n3nccc3n2Cc2ccc(C(=O)O)cc2)C1
InChIKey: HJKJZFLJADEYMZ-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using A-P-7-amido-4-trifluoromethylcoumarin as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 367.41, ALogP 1.17, HBA 7, HBD 2, PSA 105.86, QED 0.72
Compound (SMILES): Cc1ccccc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1
InChIKey: QLZKOLKDRJMHKM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 446.58, ALogP 3.68, HBA 5, HBD 0, PSA 56.75, QED 0.61
Compound (SMILES): COc1cc2c(NCCO)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: PCKQRGGTJLXKRR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 425.53, ALogP 4.08, HBA 7, HBD 2, PSA 79.99, QED 0.47
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4cccc([N+](=O)[O-])c4)cc3)ccc12.[Br-]
InChIKey: UMMRLRFPUSAQBS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.41, ALogP 3.92, HBA 5, HBD 0, PSA 86.46, QED 0.21
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)COCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: WUYAUGSUCVUNRE-JOCHJYFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.58
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)o1)c1nc2ccccc2s1
InChIKey: BONVKWLVTVNASZ-RVDMUPIBSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 372.41, ALogP 5.32, HBA 5, HBD 1, PSA 87.12, QED 0.49
Compound (SMILES): O=C(NCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)C12CC3CC(CC1C3)C2
InChIKey: YDWXGFFNIJSFEH-KNWKATPGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha protein degradation in human MCF7 cells assessed as reduction in ERalpha protein levels incubated for 24 hrs by In-cell western assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.77, ALogP 7.75, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: VTYOKNHJWMDEOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): COc1ccc(F)c(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: FPPDWTSDSZADQO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.49, ALogP 4.58, HBA 8, HBD 2, PSA 119.24, QED 0.39
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(SCc3c(Cl)cccc3Cl)ccc12
InChIKey: BCFLIUJPZYQFET-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.4, ALogP 5.49, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(C1C(=O)N(c2ccccc2)N=C1C)N1CCN(C(C2C(=O)N(c3ccccc3)N=C2C)C2C(=O)N(c3ccccc3)N=C2C)CC1
InChIKey: DQWXXCVUTXFWFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 802.94, ALogP 5.5, HBA 10, HBD 0, PSA 137.16, QED 0.21
Compound (SMILES): O=C(NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc(CP(=O)(O)O)cc1
InChIKey: OWIASELWJAJDTG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 501.3, ALogP 4.2, HBA 4, HBD 3, PSA 116.17, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2CCc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MKRZVTJYLHETRK-OWSJNFNISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 883.11, ALogP 0.95, HBA 11, HBD 8, PSA 272.22, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccccc2)cc1
InChIKey: YXYIHTNVQREZHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 382.35
Compound (SMILES): CC1=COC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F
InChIKey: FCIHJZOGSZYLII-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.37, ALogP 2.81, HBA 6, HBD 2, PSA 113.39, QED 0.87
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(C(C)C)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: VEBBZRVCYCERII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 560.7, ALogP 6.03, HBA 8, HBD 1, PSA 75, QED 0.31
Compound (SMILES): O=C(c1nccs1)N1CCN(C2CC(=O)N(c3cccc(-c4cccc(Cl)c4)c3)C2)CC1
InChIKey: OQHVPMGEEKCQDL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 466.99, ALogP 4.03, HBA 5, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1Cc1ccc(Cl)cc1
InChIKey: HQVYVNRINHHODH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.14, ALogP 3.95, HBA 3, HBD 0, PSA 35.14, QED 0.72
Compound (SMILES): CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN4CCC5(CC5)C4)cc3n2)o1
InChIKey: BBJDFTWFOONSLK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 518.7, ALogP 5.83, HBA 7, HBD 1, PSA 63, QED 0.34
Compound (SMILES): Cc1cc(Br)cc2c1NC(=O)/C2=N\NC(N)=S
InChIKey: LQSUMKOCDWUHLT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 313.18, ALogP 1.25, HBA 3, HBD 3, PSA 79.51, QED 0.54
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3sccc23)CC1
InChIKey: KAQBINBQVHWYJD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 447.59, ALogP 2.14, HBA 7, HBD 0, PSA 97.61, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)CN(C(=O)c1cccc(C)c1)C(=O)C2
InChIKey: ZSMOZYHRLHHZSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.02592 nM (pChEMBL 10.59000015258789)
Descriptors: MW 414.46, ALogP 3.98, HBA 4, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCN(C)C)nc3)cc12)c1ccn(C)n1
InChIKey: BVOANFWWLCFKGU-HNNXBMFYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 460.54, ALogP 2.64, HBA 9, HBD 2, PSA 124.08, QED 0.39
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3s2)cc1
InChIKey: SNVFRXVEHALBNH-UHFFFAOYSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.55, ALogP 3.74, HBA 5, HBD 3, PSA 79.46, QED 0.43
Compound (SMILES): Fc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)[nH]c2cc1F
InChIKey: LNWOSCBZHHCUIF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 463.45, ALogP 2.81, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): CCCCN(CCCC)c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: HNSMIFNLCFFKDF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 473.62, ALogP 7.41, HBA 3, HBD 3, PSA 81.67, QED 0.27
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOc2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIKey: IFGBSBMZIKNMRJ-GPPJZCFZSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: Binding affinity to MAPKAPK3 (unknown origin)
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1076.33
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c(O)c1
InChIKey: NBXFWNVFIGISJQ-LGJNPRDNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 509.52, ALogP 1.28, HBA 12, HBD 3, PSA 157.91, QED 0.21
Compound (SMILES): Cc1ccc(COC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2OCc2ccc(C)cc2)cc1
InChIKey: QBFGQAIXGNHPQM-WPQJOJLOSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 692.81, ALogP -2.23, HBA 15, HBD 9, PSA 260.61, QED 0.11
Compound (SMILES): CCOC(=O)C1=C(CO)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: OGTPMIGIIQJULS-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 395.84, ALogP 2.84, HBA 7, HBD 2, PSA 83.81, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XMLNUSNWFVYWNG-MPYLLPLASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 935.14, ALogP -1.66, HBA 13, HBD 10, PSA 344.41, QED 0.09
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC(C)(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: KBMBNJUZOGECAU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.5, ALogP 2.68, HBA 6, HBD 3, PSA 117.62, QED 0.39
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1cc(CN(C)C)ccc1OC(F)(F)F
InChIKey: JVNKQILVZMDHQV-CCLHPLFOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 630.71, ALogP 5.14, HBA 5, HBD 3, PSA 110.01, QED 0.32
Compound (SMILES): O=S(=O)(Oc1ccc(Cl)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: ULSPDRNEMMYROQ-OWOJBTEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 72.71 nM (pChEMBL 7.139999866485596)
Descriptors: MW 589.07, ALogP 6.49, HBA 7, HBD 3, PSA 113.29, QED 0.17
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c4ccccn34)c2)C1=O
InChIKey: LFFUXELFYFHNEC-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.4, ALogP 1.04, HBA 5, HBD 2, PSA 100.93, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1ccccc1
InChIKey: FWFPDNKRBINDKJ-JUBOHLDFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 201.23 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.38, ALogP 2.95, HBA 3, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): COc1ccc(-n2cc(NC(=O)Cn3ccc(-c4ccccn4)n3)cn2)cc1
InChIKey: NVRYIJBQUYJOQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 374.4, ALogP 2.78, HBA 7, HBD 1, PSA 86.86, QED 0.56
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2ccc(O)nc2)cc1
InChIKey: PLOUVPYZEDJWSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PNFAFGDVJIWRPA-PYORPRSRSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1576.9
Compound (SMILES): CCCCS(=O)(=O)N1CC(=O)N(S(=O)(=O)CCCC)CC1=O
InChIKey: YRHRSRQHPDGLOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 354.45, ALogP -0.08, HBA 6, HBD 0, PSA 108.9, QED 0.6
Compound (SMILES): O=C(O)c1cc(O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: KXCZWPBLAFRHPX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Displacement of Alexafluor488 labeled 4-(4-(1-(4-(1-(6-(4-(6-amino-3-imino-4,5-disulfo-3H-xanthen-9-yl)-3-carboxybenzamido)hexyl)-1H-1,2,3-triazol-4-yl)butyl)piperidin-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid from HA-tagged mouse P2Y14 expressed in HEK293 cells measured after 30 mins by FACScalibur flow cytometry analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.28, ALogP 4.93, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(-c4ccsc4C(=O)OC)nn3)c2n1
InChIKey: ZZOIXVRJVONVLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.61, ALogP 1.82, HBA 14, HBD 2, PSA 140.8, QED 0.3
Compound (SMILES): CCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](SC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)cc2)o1
InChIKey: LREMJSFLMMSNKD-BHVANESWSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 680.81, ALogP 5.91, HBA 9, HBD 3, PSA 132.28, QED 0.16
Compound (SMILES): CN1CCN(Cc2cc(Cl)cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2O)CC1
InChIKey: DADWEVVVYODCCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL1 (64 to 515 residues) (unknown origin) expressed in Escherichia coli by NMR analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 428.75, ALogP 4.35, HBA 4, HBD 2, PSA 55.81, QED 0.76
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1[C@@H]1CCN(Cc2ccc(Br)cc2)C1
InChIKey: OLYXFPSWEOFHTO-CYBMUJFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 2975 nM (pChEMBL 5.53000020980835)
Descriptors: MW 441.16, ALogP 4.85, HBA 3, HBD 1, PSA 41.03, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: GNOZFEYFOKBSBX-OCSSWDANSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.38, ALogP 6.2, HBA 4, HBD 1, PSA 65.25, QED 0.27
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: LUDCHSQSLKXRLM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 452.92, ALogP 3.51, HBA 6, HBD 2, PSA 85.25, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c1NC2
InChIKey: MSRISZHQVCAAGI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 = 2322 nM (pChEMBL 5.630000114440918)
Descriptors: MW 571.57, ALogP 5.5, HBA 9, HBD 3, PSA 132.93, QED 0.23
Compound (SMILES): Cl.O=S1(=O)CC(NCCOc2cc(F)ccc2Cl)c2ccccc21
InChIKey: NGWBHGIJKWNMJZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki > 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 355.82, ALogP 2.98, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C(c1nccs1)N1CCN(C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)CC1
InChIKey: UXOSJKWFVIEECN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 448.55, ALogP 3.5, HBA 6, HBD 0, PSA 65.98, QED 0.6
Compound (SMILES): COc1cc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2ccc3c(c2)COC3=O)cc(OC)c1OC
InChIKey: IIGFNHKQSOAURM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 517.49, ALogP 4.17, HBA 9, HBD 1, PSA 122.53, QED 0.34
Compound (SMILES): O=C([C@@H]1CSCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: QFJZLEQGGSAPMB-NRFANRHFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.42, ALogP 4.88, HBA 4, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): O=c1c2cn(CC3CC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: RWGNOPANNOQCKU-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.49, ALogP 4.42, HBA 6, HBD 0, PSA 52.71, QED 0.35
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ccc(Cl)cn4)C3)ccc2n1
InChIKey: RLKISWZSUMWWNV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 366.85, ALogP 3.52, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)OCc1ncn(Cc2ccccc2)n1
InChIKey: JDGGILAKZSSECR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain FAAH preincubated for 10 mins followed by [3H]-anandamide substrate addition after 30 mins by liquid scintillation counting method
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 314.39, ALogP 2.89, HBA 5, HBD 1, PSA 69.04, QED 0.92
Compound (SMILES): Clc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)nc2c1
InChIKey: CNGYHBQKVYCFIB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 461.92, ALogP 3.19, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): CCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCN(CC(C)C(=O)O)CC1.Cl
InChIKey: GMSVVQUUXWURCD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.97, ALogP 4.93, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): COc1ccc2c(=O)c3ccc(Cn4ccnc4)cc3oc2c1
InChIKey: TXDNLXJMJCSWPY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 30 mins by HPTLC analysis
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 306.32, ALogP 3.2, HBA 5, HBD 0, PSA 57.26, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)NC3CC4CC(C3C)C4(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: USRBJBHGHUIIHV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 475.66, ALogP 5.78, HBA 4, HBD 1, PSA 71.95, QED 0.51
Compound (SMILES): CN(C)c1ccc(-n2cc(C(=O)O)cn2)cc1C#N
InChIKey: ZESNGYYVNUOONT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 256.26, ALogP 1.51, HBA 5, HBD 1, PSA 82.15, QED 0.9
Compound (SMILES): CN1C(=O)c2sc(-c3ccncc3)cc2NC1(C)C
InChIKey: MSKJCYHBOPUMST-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 273.36, ALogP 3.04, HBA 4, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=c1ccc2ccccc2[se]1
InChIKey: MQVUKGJIKAKFFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.11
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2ncn(C)n2)=NC1c1ccc(F)cc1Br
InChIKey: JLUDHAXNXYSICE-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 507.36, ALogP 1.96, HBA 9, HBD 1, PSA 93.87, QED 0.6
Compound (SMILES): COCCOc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1
InChIKey: RQIIHUMFFFAOHH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 484.57, ALogP 4.43, HBA 6, HBD 1, PSA 99.13, QED 0.4
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CC(C)(C)CO)c(C(F)(F)F)c2)c(F)c1
InChIKey: PCNMRGUJZFWHPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 520.52, ALogP 5.34, HBA 4, HBD 3, PSA 91.42, QED 0.33
Compound (SMILES): COc1ccccc1-c1nc(C)c(COc2ccc(CCC(=O)O)cc2)o1
InChIKey: YRLKLZDJOAVSSF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 4.25, HBA 5, HBD 1, PSA 81.79, QED 0.64
Compound (SMILES): CC#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
InChIKey: PMIOXTHCWRQEGW-ZSAQMHHGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of wild-type HCV genotype 1b BK NS5B Cdelta55 RNA dependent RNA polymerase using RNA as substrate after 1 hr in presence of NTPs by [33P]-CTP based topcount assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 522.19, ALogP -2.11, HBA 12, HBD 7, PSA 264.37, QED 0.14
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(OC)c(OC4CCCC4)cc3C2)cc1O
InChIKey: VANQYFYXDFILRO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 397.47, ALogP 3.93, HBA 5, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): Cc1cccc2c1CCN2C(=O)c1ccc2c(n1)N(C1CC1)C(C)C(=O)N2C
InChIKey: AJDTYTOJOZPUQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.46, ALogP 2.93, HBA 4, HBD 0, PSA 56.75, QED 0.81
Compound (SMILES): COC(=O)c1ccc(OCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.[Br-]
InChIKey: SIODDCCZGLDMAH-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 569.7, ALogP 7.67, HBA 4, HBD 1, PSA 55.76, QED 0.09
Compound (SMILES): O=C(NCCCN1CCN(c2ccccn2)CC1)c1ccccn1
InChIKey: VLXPXFQEDZTGEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.42, ALogP 1.42, HBA 5, HBD 1, PSA 61.36, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)s2)CC1
InChIKey: WBIJXUMFTZWIGB-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 627.64, ALogP 6.07, HBA 8, HBD 1, PSA 117.86, QED 0.29
Compound (SMILES): CC(O)CNc1nc(Nc2ccc(Br)cc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: AIKYDKZDNZVKPV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 9848 nM (pChEMBL 5.010000228881836)
Descriptors: MW 453.34, ALogP 4.17, HBA 7, HBD 3, PSA 87.89, QED 0.39
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(c5ccccc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: XJEKNPKKMJHHNM-CZBYLUSZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 542.8, ALogP 8.83, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: JEDLVRSMLXMTLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant C-terminal his6-tagged B-Raf (437 to 765 residues) V600E mutant (unknown origin) catalytic domain expressed in baculovirus infected Sf21 insect cells using biotinylated Mek substrate preincubated for 60 mins measured after 3 hrs by amplified luminescence proximity homogeneous assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 564.61, ALogP 5.29, HBA 6, HBD 2, PSA 81.98, QED 0.33
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccccc3)s2)cc1
InChIKey: KSJMETZXIKZVRQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.4, ALogP 2.51, HBA 7, HBD 3, PSA 130.51, QED 0.56
Compound (SMILES): COC(=O)N1CCC(CN2CC3C(CNC(=O)c4cccc5cc(C(C)C)nn45)C3C2)CC1
InChIKey: RRAFXSKULXOHMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 453.59, ALogP 2.84, HBA 6, HBD 1, PSA 79.18, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: FAZKACLBWZFQSM-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing beta-arrestin1-polycistronic BRET biosensor assessed as induction of beta-arrestin1 recruitment measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1187.15