lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]c(C(=O)NC/C=C/c3c[nH]c(N)n3)cc2c1
InChIKey: KMZOBLJWCCZDOL-NSCUHMNNSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.35, ALogP 1.93, HBA 4, HBD 4, PSA 108.82, QED 0.58
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@@H]2CCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UOWGAUWLHMPTNI-CYBMUJFWSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 524.55, ALogP 1.44, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): CSc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: CGJSARMCXCGGCW-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.57, ALogP 5.15, HBA 8, HBD 2, PSA 110.01, QED 0.35
Compound (SMILES): Cc1ccc(N(C)C(=O)Nc2cc(-c3ccccc3-c3nnn[nH]3)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: UCAZGKGXVVTABQ-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 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 511.67, ALogP 6.63, HBA 5, HBD 2, PSA 90.04, QED 0.26
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCc3ccccc3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: CTLMRBNDBHVHSM-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 654.65, ALogP 6.19, HBA 12, HBD 1, PSA 170.17, QED 0.11
Compound (SMILES): COc1ccc(C(Cc2nnc(C(=O)Nc3ccc(CCC(=O)O)cc3)s2)c2ccccc2)cc1
InChIKey: TXBFWPJPTBDMKM-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 487.58, ALogP 5.19, HBA 6, HBD 2, PSA 101.41, QED 0.32
Compound (SMILES): CCOc1ccc(C(C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: ZOJROTRDOQRJLC-UHFFFAOYSA-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.48, ALogP 4.13, HBA 4, HBD 1, PSA 50.26, QED 0.74
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1ccccc1
InChIKey: JBICFNBLMNOMNL-ZHACJKMWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 463.15, ALogP 7.27, HBA 2, HBD 0, PSA 37.38, QED 0.18
Compound (SMILES): Clc1ccc(CCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1Cl
InChIKey: MTJKUJXJFAFMQG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT in rat brain synaptosomes assessed as reduction in [3H]-5-HT uptake measured after 15 mins by scintillation counting method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 411.38, ALogP 6.03, HBA 2, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): CCCN1C(=O)N=C2N=C(c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)cc3)N=C2C1=O
InChIKey: XWDZXZVRFAGMGA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of PSB-12105 from recombinant human adenosine A2B receptor expressed in CHO cell membranes preincubated for 30 mins followed by PSB-12105 addition measured after 20 mins by flow cytometric method
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 541.03, ALogP 2.82, HBA 7, HBD 0, PSA 115.08, QED 0.54
Compound (SMILES): Cn1ncc2c(N3CCCC3c3ccc(C(F)(F)F)cc3)nc(Cl)nc21
InChIKey: RZPRIARPGSKPQC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 381.79, ALogP 4.38, HBA 5, HBD 0, PSA 46.84, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccn1)N(C(=O)CCl)c1cccc(F)c1
InChIKey: HHYJEFITGKRTJS-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of GSTO1-1 in human MDA-MB-231 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.89, ALogP 3.98, HBA 3, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCCc3ccccc32)c1
InChIKey: IDDJDTPHPPCXMI-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 588.59, ALogP 4.16, HBA 6, HBD 1, PSA 119.29, QED 0.46
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\[C@H](C)/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SKCZBQSPGJHKOX-OCJZLHTRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in presence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(Br)ccc2N1C(C)=O
InChIKey: YRENEJOIDBVWLH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 373.29, ALogP 4.6, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccc(Br)cc2)CC1)c1ccccc1
InChIKey: SYLPLDIFJUXTNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 52610 nM (pChEMBL 4.28000020980835)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): c1ccc2c(NCCCCCC[Se][Se]CCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: BOTNTWZLTLBAIF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 720.77
Compound (SMILES): CNC(=O)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: XHVPXAXIOGEDCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Lance Ultra cAMP assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 426.49, ALogP 3.76, HBA 6, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): C[C@H](Oc1cccc(F)c1F)C(=O)Nc1ccc2oc(-c3ccc(O)cc3)nc2c1
InChIKey: AXUPMHOERPXXSQ-LBPRGKRZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.38, ALogP 4.88, HBA 5, HBD 2, PSA 84.59, QED 0.49
Compound (SMILES): CCc1c(C)c(C(=O)NCc2ccccc2OCC(C)C)n(C)c1Cl
InChIKey: VUSQFZQVUHQGGJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.9, ALogP 4.51, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: ZGACJRITTJMLJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 637.22, ALogP 7.93, HBA 6, HBD 2, PSA 85.25, QED 0.13
Compound (SMILES): O=C1Nc2cc3c(c(Cc4ccccc4)c2OC1c1ccccc1)OCO3
InChIKey: FHTMMMNYZACVKX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.38, ALogP 4.08, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIKey: HBZJNEIAOHUMMA-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 573.12, ALogP 7, HBA 7, HBD 1, PSA 82.15, QED 0.14
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)NC(=O)CN3S(C)(=O)=O
InChIKey: QVYDSTSPZGBXPN-NSHDSACASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.47, ALogP 2.56, HBA 5, HBD 2, PSA 108.72, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3c(F)cc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: XWWGQKZEWGNOAE-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.54, ALogP 3.45, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3nc[nH]c3n2)C[C@H]1F
InChIKey: CSAIINNXPJUNPK-NXEZZACHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 401.41, ALogP 0.67, HBA 9, HBD 3, PSA 125.88, QED 0.51
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc2c(c1)CCCC2
InChIKey: UWCOUBGRFHQYRP-HKOYGPOVSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 372.26, ALogP 5.05, HBA 4, HBD 1, PSA 65.25, QED 0.46
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4)ccc3OCC)nn12
InChIKey: OHUQSMQMNUAQHM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 461.52, ALogP 3.45, HBA 7, HBD 3, PSA 121.61, QED 0.27
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)C2CCN(S(C)(=O)=O)CC2)n1
InChIKey: SCCBWYVZTGKRBL-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CN(C)C)c(C(F)(F)F)c2)c(F)c1
InChIKey: KHAIGKZESPRVDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 136.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 491.49, ALogP 4.84, HBA 4, HBD 2, PSA 74.43, QED 0.44
Compound (SMILES): C=CS(=O)(=O)N1CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIKey: NBQFDYMBHFXBAY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 511.6, ALogP 0.69, HBA 7, HBD 0, PSA 111.2, QED 0.58
Compound (SMILES): CC(C)c1ccc(Cc2nnc(-c3ccn(Cc4ccc(F)c(F)c4)n3)[nH]2)cc1
InChIKey: NTXMDWIHQBXDSP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.44, ALogP 4.71, HBA 4, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccn(CCC(=O)O)n1
InChIKey: WLQYRNJPPJMNEU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.3, ALogP 2.3, HBA 6, HBD 2, PSA 112.37, QED 0.68
Compound (SMILES): Cc1csc(NC(=O)c2cc(C(C)c3cncnc3)cc3cccnc23)n1
InChIKey: ZWPZCBGYUSAISS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 375.46, ALogP 4.19, HBA 6, HBD 1, PSA 80.66, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCOCCOc2c(C)cccc2C)CC1.Cl
InChIKey: NUBMGKAYXIYCOW-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 CHOK1 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.52, ALogP 3.53, HBA 5, HBD 0, PSA 34.17, QED 0.62
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3ccccc3)ccc12
InChIKey: RIHFHHINQBTKCB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 3.47, HBA 4, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3CC(=O)NS(C)(=O)=O)cc2)cc1
InChIKey: WTZGAELXZHNOTN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 459.55, ALogP 2.81, HBA 6, HBD 1, PSA 106.61, QED 0.58
Compound (SMILES): c1ccc2c(c1)nc1n2C[C@]2(CN3CCC2CC3)O1
InChIKey: SVWIWEJABCYSCI-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 255.32, ALogP 1.89, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CC1(NCc2cc3ccccc3s2)COC1
InChIKey: JLQODSQAZYJASU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb69-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 233.34, ALogP 2.78, HBA 3, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
InChIKey: NBZFRTJWEIHFPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.55, ALogP 5.42, HBA 7, HBD 2, PSA 108.28, QED 0.34
Compound (SMILES): COc1cc2ccc3cc2cc1CCCCC(C)(C)COC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIKey: DJALKUGYYJNJCA-ZHJKUISPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 795.01, ALogP 5.08, HBA 9, HBD 3, PSA 169.44, QED 0.33
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: NMKMBFYQBPRNQJ-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 671.85, ALogP 6.94, HBA 9, HBD 2, PSA 124.04, QED 0.11
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)NCc3ccccc3)c12
InChIKey: NCTWOUCSFCSFJN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 3.35, HBA 5, HBD 3, PSA 92.93, QED 0.57
Compound (SMILES): N=c1cc(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)n2[nH]c(=S)sc2n1
InChIKey: GUXMTLYEMORPHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.53, ALogP 2.87, HBA 9, HBD 4, PSA 128.03, QED 0.36
Compound (SMILES): CCc1cncc2c(-c3nn(C4CCOCC4)c4c3CN(C(C)=O)CC4)cccc12
InChIKey: IIKPEYATRJQMQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 404.51, ALogP 3.92, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIKey: VXFVIHCJWHABIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 473.57, ALogP 2.61, HBA 6, HBD 0, PSA 97.61, QED 0.68
Compound (SMILES): O=C([C@H]1CCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: NOTZGYQAOBWBNX-JOCHJYFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.38, ALogP 4.97, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CC1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C(=O)C1
InChIKey: LFXGWFKCPKGROF-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): Cc1ccc(NC(=[Se])NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: GCMCSVGUGUDELR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 493.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCCCCCC(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PJDKVHXZLHUPET-QUSBNXTPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin2-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin2 recruitment after 20 mins by BRET assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 783.02, ALogP 3.62, HBA 8, HBD 7, PSA 220.26, QED 0.11
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: HEZHWIHFWYPABN-LBPRGKRZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.28, ALogP 7.11, HBA 5, HBD 1, PSA 73.59, QED 0.3
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CCC(=O)C2)cc1
InChIKey: SCTHVXNZJOICRG-WUFINQPMSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of full length Trypanosoma brucei PDEB1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 539.68, ALogP 5.63, HBA 5, HBD 0, PSA 79.28, QED 0.36
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(C(=O)O)cc3)nc2c1
InChIKey: ZYCYIWWMQMEHKE-LBPRGKRZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.3, ALogP 5.91, HBA 5, HBD 2, PSA 101.66, QED 0.36
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1
InChIKey: LQEPRVHNDMBUPF-GTNSWQLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 465.3, ALogP 4.27, HBA 5, HBD 1, PSA 87.9, QED 0.66
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(O)cc3)nc2c1
InChIKey: TYNVVTZIRIMNQQ-LBPRGKRZSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.29, ALogP 5.91, HBA 5, HBD 2, PSA 84.59, QED 0.4
Compound (SMILES): C=CC(=O)N1CC[C@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
InChIKey: GSLCJCBURXKYPH-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 489.63, ALogP 3.1, HBA 9, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GJJYDKIRDHZBBF-JXUPBUBRSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1503.84
Compound (SMILES): CCN1CCc2cc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: NDQPEKJCVSIVHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 462.55, ALogP 5.78, HBA 6, HBD 1, PSA 58.87, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1CNCCOc1cc(F)ccc1Cl.Cl
InChIKey: CZCRIDDUBWHIFK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1A-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 392.28, ALogP 3.7, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC(Cc2ccccc2)CC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: HNYMSNLTGLZUSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.62, ALogP 4.53, HBA 4, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#Cc5ccccc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: ADMHKHQPHKGFMH-FJUSXIJUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HaCaT-ARE-luc cells after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 566.83, ALogP 8.73, HBA 3, HBD 0, PSA 43.37, QED 0.19
Compound (SMILES): COCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: ROMAHJZEHBXJSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 493.56, ALogP 4.8, HBA 8, HBD 1, PSA 80.99, QED 0.4
Compound (SMILES): COc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)cc2)C1
InChIKey: RNAZYXXOZJZLCE-FMIVXFBMSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki > 37100 nM (pChEMBL 4.431000232696533)
Descriptors: MW 364.45, ALogP 3.68, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(N4CCCC4=O)cc3)n2)cc1
InChIKey: ZNJXWHLHXANHJR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 3.31, HBA 5, HBD 1, PSA 70.47, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc6ccccc6n5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AIKCFJDECWYUSV-LFYIMMODSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 562.66, ALogP 4.14, HBA 6, HBD 2, PSA 90.73, QED 0.58
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5sccc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: QVLFEWNYZXVCHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.48, ALogP 2.47, HBA 6, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: YQNDSSWLPSRYLJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.47, ALogP 2.19, HBA 6, HBD 3, PSA 121.87, QED 0.39
Compound (SMILES): CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)nc2)CC1
InChIKey: BRZXXIFFAPRYRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 20225 nM (pChEMBL 4.690000057220459)
Descriptors: MW 489.6, ALogP 4.19, HBA 9, HBD 1, PSA 87.89, QED 0.41
Compound (SMILES): CCN1CCN(c2ccc(-c3nn(CC4CCCC4)c4nc(NC)ncc34)cn2)CC1
InChIKey: CXNXNSYZZDJASK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.57, ALogP 3.26, HBA 8, HBD 1, PSA 75, QED 0.66
Compound (SMILES): COc1ccccc1C1CCN(C(=O)Cc2c(F)cccc2F)C1
InChIKey: LNUWPMFROIHGLW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.36, ALogP 3.53, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CCN1CCC(CN2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)CC1
InChIKey: MHLBNFOXWPVYTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 13510 nM (pChEMBL 4.869999885559082)
Descriptors: MW 560.7, ALogP 5.89, HBA 8, HBD 1, PSA 75, QED 0.3
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: HOXJALLOIZYNAG-PGCNSEADSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1864.28
Compound (SMILES): O=C(NNC(=O)c1csc(-c2ccc(Cl)cc2Cl)n1)c1ccccn1
InChIKey: BMBIKZHGTPMMMM-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNFR in TLR null HEK-blue cells assessed as decrease in TNFalpha-stimulated NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 393.25, ALogP 3.59, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3cc(C)ccc3C)CC2)ccc2c(C)cc(=O)oc12
InChIKey: SGZIUEWNZBZNCJ-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 CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 448.56, ALogP 4.51, HBA 6, HBD 0, PSA 62.99, QED 0.3
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cccc(Cl)c5)C[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: LUCNFWPLWYFURI-AZKQZHLXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged mineralocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 580.11, ALogP 5.87, HBA 5, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
InChIKey: IMXMASNCRRZFJZ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta2 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 567.28, ALogP 6.97, HBA 5, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): O=C1C(c2ccccc2)N(S(=O)(=O)c2cccc(Br)c2)C(=O)C(c2ccccc2)N1S(=O)(=O)c1cccc(Br)c1
InChIKey: CMHZFBFUKIIWSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine 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 = 192.74 nM (pChEMBL 6.710000038146973)
Descriptors: MW 704.42, ALogP 5.44, HBA 6, HBD 0, PSA 108.9, QED 0.26
Compound (SMILES): CC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn(C)c1=O
InChIKey: VOVIDOXRASTPAZ-DNUCUXLKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 559.54, ALogP 0.8, HBA 12, HBD 4, PSA 186.54, QED 0.24
Compound (SMILES): Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@H](Cc5ccccc5)C(=O)Nc5cccc(C)c5)c(C(C)C)cc4CC[C@@H]23)c1
InChIKey: MQAGCLXEIBRDCG-FPXNKKITSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@](O)(c3ccc(F)cc3)CC1)N2
InChIKey: NCRZDERILSVITP-OYRHEFFESA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 412.49, ALogP 3.9, HBA 5, HBD 4, PSA 90.04, QED 0.51
Compound (SMILES): CC(=O)N1c2ccc(-c3cnc(C(N)=O)nc3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
InChIKey: JVAKWUYUZCOCKR-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.53, ALogP 2.89, HBA 6, HBD 2, PSA 112.65, QED 0.59
Compound (SMILES): O=C(c1ccc(I)cc1)N1CCCCc2ccccc21
InChIKey: IFDJPSALQGUKIU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.23, ALogP 4.27, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): CCOc1c(OC)cc(/C=C/C(=O)c2ccncc2)cc1OC
InChIKey: DRSHJEXKZDUEMK-AATRIKPKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in HEK293 cells using 7-ethoxy-methyloxy-3-cyanocoumarin 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): CC(C)OC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: JACKMMBJJYJTEF-IRJFHVNHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.48, ALogP 5.66, HBA 5, HBD 2, PSA 85.89, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cnc3cnc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1
InChIKey: DKRBCZRLAIEHLG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.45, ALogP 3.41, HBA 6, HBD 0, PSA 83.52, QED 0.52
Compound (SMILES): O=C1/C(=C/c2ccc(Oc3ccccc3)cc2)NC(=S)N1c1cccc2ccccc12
InChIKey: ZZBSRQUZLICZIS-QJOMJCCJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20s constitutive proteasome beta1 caspase-like activity in human erythrocytes using Z-Leu-Leu-Glu-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 422.51, ALogP 5.89, HBA 3, HBD 1, PSA 41.57, QED 0.33
Compound (SMILES): CCOc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C)(C)CC2
InChIKey: MSZMVEAFXGQFLC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 374.91, ALogP 4.52, HBA 3, HBD 1, PSA 43.26, QED 0.84
Compound (SMILES): Nc1c2c(nc3cc(Br)ccc13)CCC(C(=O)NCc1ccccc1)C2
InChIKey: UMMGKEQHDBVJNT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 410.31, ALogP 4, HBA 3, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): COc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3cccnc3)[nH]c2c1
InChIKey: WULYTHUJNLTCTB-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 456.51, ALogP 2.12, HBA 10, HBD 3, PSA 121.7, QED 0.35
Compound (SMILES): O=C(CCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: BODNUZPNDJWUMW-ONAGSAGBSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 683.66, ALogP 1.37, HBA 10, HBD 6, PSA 157.04, QED 0.18
Compound (SMILES): CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21
InChIKey: DSSKUVUQTGKPGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.62, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: FOUWVAHUAQGPHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.6, ALogP 4.13, HBA 5, HBD 0, PSA 80.54, QED 0.53