lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: RPQSOKSDYSMFBW-VYNYEJRDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1728
Compound (SMILES): N=c1ccc(-c2ccc(O)cc2)nn1CCCC(=O)O
InChIKey: CLBZOXNFDJCREI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 273.29, ALogP 1.6, HBA 5, HBD 3, PSA 99.2, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: DJUPOXJVHQDKPZ-WWOYIMJESA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1695.91
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: RPQSOKSDYSMFBW-VYNYEJRDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1728
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: DJUPOXJVHQDKPZ-WWOYIMJESA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1695.91
Compound (SMILES): CCc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: BEUXLHXNNKSHIB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclinH/MAT1 (unknown origin) using RBER-IRStide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 253.35, ALogP 3.66, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)cc4)(C2)C3)cn1
InChIKey: ZALNMHMJXFINHH-OSFYOIPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.48, ALogP 3.98, HBA 6, HBD 1, PSA 60.56, QED 0.73
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCOC4c3ccccc3C(F)(F)F)cc12
InChIKey: NFZWXCQYERVPEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.4, ALogP 4.45, HBA 6, HBD 1, PSA 88.75, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: RPQSOKSDYSMFBW-VYNYEJRDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1728
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: DJUPOXJVHQDKPZ-WWOYIMJESA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1695.91
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)cc4)(C2)C3)cn1
InChIKey: ZALNMHMJXFINHH-OSFYOIPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.48, ALogP 3.98, HBA 6, HBD 1, PSA 60.56, QED 0.73
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCOC4c3ccccc3C(F)(F)F)cc12
InChIKey: NFZWXCQYERVPEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.4, ALogP 4.45, HBA 6, HBD 1, PSA 88.75, QED 0.51
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)cc4)(C2)C3)cn1
InChIKey: ZALNMHMJXFINHH-OSFYOIPJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.48, ALogP 3.98, HBA 6, HBD 1, PSA 60.56, QED 0.73
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCOC4c3ccccc3C(F)(F)F)cc12
InChIKey: NFZWXCQYERVPEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.4, ALogP 4.45, HBA 6, HBD 1, PSA 88.75, QED 0.51
Compound (SMILES): Cc1ccc([C@H](C)Nc2ccc3c(c2)N(C2CC2)[C@H](C)C(=O)N3C)c(C)c1
InChIKey: SVQCMDHUVKEZPE-DLBZAZTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.51, ALogP 4.81, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCOc1ccc(Oc2ccc(OC(=O)CSc3nnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: CAFKEBXACNHLQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 16980 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.5, ALogP 5.04, HBA 10, HBD 2, PSA 124.14, QED 0.15
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(F)c(Cl)c3)n2)n[nH]1
InChIKey: NKQFVOKSVRQZKX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 416.89, ALogP 3.54, HBA 7, HBD 3, PSA 85, QED 0.59
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc4c(c1)OCO4)NC(=S)N3)CCCC2
InChIKey: HCMONNLOJLHXAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 354.44, ALogP 2.66, HBA 5, HBD 3, PSA 81.43, QED 0.68
Compound (SMILES): O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CO2
InChIKey: MPZWDHCBMRWMBU-VWNXMTODSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 456.61, ALogP 3.19, HBA 5, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccc(F)cc4F)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: NOFYWRYWTMJSAR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 665.72, ALogP 5.73, HBA 9, HBD 2, PSA 114.49, QED 0.19
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3-c3ccccc3)N(C)S(=O)(=O)c3ccccc3-4)cc2)c(C)c1
InChIKey: CJPPZIJQESDGQZ-FMFFXOCNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 592.75, ALogP 6.28, HBA 6, HBD 2, PSA 91.62, QED 0.14
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@@H]2C)CN1
InChIKey: MEMYGHXOLCMPKL-ZUVQJFRASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 523.7, ALogP 3.21, HBA 6, HBD 1, PSA 60.94, QED 0.63
Compound (SMILES): COC(=O)CNC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](C)c1.[I-]
InChIKey: MRWJRGREYSHPAN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 346.36, ALogP 0.63, HBA 5, HBD 1, PSA 88.82, QED 0.65
Compound (SMILES): COc1cccc(-c2cc(-c3ccccc3)c3ncccc3n2)c1
InChIKey: RXESKORLDHHXQF-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 1 to 16 mins by agarose gel electrophoresis
Measurement: IC50 = 82030 nM (pChEMBL 4.090000152587891)
Descriptors: MW 312.37, ALogP 4.97, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)cc(C(N)=O)n2-c1cccc(CCC(=O)O)c1
InChIKey: RJOUBPMSKCOXHW-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.36, ALogP 3.06, HBA 3, HBD 2, PSA 85.32, QED 0.76
Compound (SMILES): Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)c(F)c3)cc21
InChIKey: FDGKEEAQQXDOIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.38, ALogP 4.92, HBA 5, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(Nc2csc3ccccc23)cc1
InChIKey: MBUSKDMOXCKOOO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 282.37, ALogP 4, HBA 3, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(C)C)C(C)C(=O)N3C)cc1
InChIKey: STEIGLAGBTVCDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.51, ALogP 3.38, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1
InChIKey: ODMAGXZOJNLPBL-XDSPJLLDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 722.76, ALogP 8.43, HBA 6, HBD 2, PSA 97.71, QED 0.11
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)cc1F
InChIKey: RAYCYIKGBWRQBC-RBUKOAKNSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.42, ALogP 1.76, HBA 7, HBD 2, PSA 134.65, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(I)cc2)ccc1O
InChIKey: NUPTWAWUBDGGNZ-KRXBUXKQSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 380.18, ALogP 3.9, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): Cc1ccccc1Oc1ccc(Cn2cc(-c3ccccc3)nn2)cc1O
InChIKey: RXXUNJCEEGMOQJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA I215A mutant expressed in Escherichia coli BL21(DE3) pLysS cells using C8-CoA as substrate by UV-vis spectrophotometric analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 357.41, ALogP 4.8, HBA 5, HBD 1, PSA 60.17, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCCc2ccccc21
InChIKey: GSPRYDOVENODIC-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 321.35, ALogP 4.68, HBA 2, HBD 0, PSA 33.45, QED 0.69
Compound (SMILES): COC(=O)C1=CN(Cc2cccc(Cl)c2)C=CC1CCC(=O)c1ccc(OC)c(OC)c1
InChIKey: AUUDYYKNSHAOJT-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 every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.94, ALogP 5.02, HBA 6, HBD 0, PSA 65.07, QED 0.39
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3c(Cl)cccc3Cl)CC4)cc2)CC1
InChIKey: UUCJPOLRQCVHEH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 534.47, ALogP 3.52, HBA 5, HBD 1, PSA 89.61, QED 0.55
Compound (SMILES): O=C(c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: HKRQTZGJZQTRSV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using N-Cbz-Glu(gamma-p-nitrophenylester)Gly (AL5) substrate measured over 10 mins by UV-visible spectrophotometry
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.37, ALogP 2.01, HBA 11, HBD 0, PSA 164.77, QED 0.23
Compound (SMILES): CC(C(=O)Nc1ncccc1Br)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: KHKVUSNPECBROH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 465.27, ALogP 5.74, HBA 4, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): Fc1cccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)c1.[Cl-]
InChIKey: NJTHKLMDTZDMKG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 371.48, ALogP 5.04, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN1CCC(c2ccccc2)CC1
InChIKey: AJLOXRITXPRKIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human His-tagged EGFR (1 to 645 residues) expressed in HEK293 cells using Tyr66-biotinylated PTP1B peptide as substrate preincubated for 5 mins followed by substrate addition measured after 1 hr by ELISA
Measurement: IC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 493.61, ALogP 5.9, HBA 7, HBD 1, PSA 83.3, QED 0.29
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: RIDKTDMXJSXQEJ-BKMJKUGQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.58, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): COc1nc(Cl)cnc1NS(=O)(=O)c1cccc(Cl)c1C
InChIKey: WTUNXNFOUIUOOC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.21, ALogP 2.9, HBA 5, HBD 1, PSA 81.18, QED 0.92
Compound (SMILES): O=Cc1cccc(OCc2ccc(F)cc2)c1
InChIKey: APCQACNSEVZMIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 230.24, ALogP 3.22, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NCC2CCCCC2)c2ccccc21
InChIKey: MGNZNSKECDVKDC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 433.51, ALogP 5.24, HBA 5, HBD 3, PSA 100.43, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(OC(C)C)c(Cl)c1
InChIKey: DVEJMKCDNBGTKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to His-zz-tagged RORgammat (unknown origin) after 45 mins by MS reporter assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 227.69, ALogP 3.09, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(OC(F)(F)F)c3)[C@@H](C3OCCCCO3)C2)c1
InChIKey: HQHRLCIBURDWED-IRXDYDNUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.5, ALogP 2.57, HBA 8, HBD 1, PSA 94.92, QED 0.67
Compound (SMILES): COC(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)[C@H](O)C(=O)[C@H]3[C@H]1C5
InChIKey: XOBHDVAWTNEDQE-UZUQFWOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in African green monkey COS1 cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 361.35, ALogP -0.29, HBA 7, HBD 3, PSA 116.53, QED 0.58
Compound (SMILES): Cc1ccc2nc3ccccc3c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c2c1
InChIKey: JCQHNDHIUDJMEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 443.51, ALogP 6.08, HBA 4, HBD 3, PSA 96.69, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1
InChIKey: KHMXQKACLGIYMG-MTCRFPMVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.55, ALogP 3.55, HBA 7, HBD 1, PSA 79.82, QED 0.54
Compound (SMILES): Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)o1
InChIKey: RRBBDWXYROBIIX-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 252.28, ALogP 2.26, HBA 5, HBD 1, PSA 77.83, QED 0.77
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cc(CN3CCC(C(C)(C)O)CC3)ccc1OCC2
InChIKey: HELJVHJYMYFCBN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.59, ALogP 3.76, HBA 8, HBD 1, PSA 81.23, QED 0.64
Compound (SMILES): Cc1ccccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: SCAVRSDDRZCUBI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 4.95, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OC[C@@H](F)C2
InChIKey: QMOPFHQOZKALTC-ZETCQYMHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D3
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.75, ALogP 3.1, HBA 4, HBD 1, PSA 56.15, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2C1(c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: YJXXFNNYWKWSGU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 819.88, ALogP 5.79, HBA 9, HBD 5, PSA 239.3, QED 0.07
Compound (SMILES): Clc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1Cl
InChIKey: ZCSNSKWBENJMGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 335.24, ALogP 3.68, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): O=c1[nH]c2c(c(=O)n1O)C1CCCCC1S2
InChIKey: AAEGSDHYBKABPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 240.28, ALogP 0.91, HBA 5, HBD 2, PSA 75.09, QED 0.52
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: IBSSLQDTMQPQMR-CPGWBBTNSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl containing HDL after 3 hrs by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 584.84, ALogP 8.43, HBA 4, HBD 2, PSA 100.9, QED 0.18
Compound (SMILES): NC(=O)c1ccc(-n2cccc2Cc2ccccc2O)cc1N[C@H]1CC[C@H](O)CC1
InChIKey: DAFDTRSWRWXFIR-IRJFHVNHSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 5 hrs by fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 3.59, HBA 5, HBD 4, PSA 100.51, QED 0.5
Compound (SMILES): NC(=O)c1cc2ccccc2n1-c1cccc(C(=O)NCC(=O)O)c1
InChIKey: ZYDSIEKEKIKNJN-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 337.34, ALogP 1.54, HBA 4, HBD 3, PSA 114.42, QED 0.65
Compound (SMILES): CC(=O)c1c(O)c2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: MPUAVUMOBFBLDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 357.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 249.18, ALogP 1.61, HBA 6, HBD 1, PSA 110.65, QED 0.37
Compound (SMILES): CCN1C(=O)[C@@H](CC2CC2)Oc2cc(-c3c(C)noc3C)ccc21
InChIKey: DMPTWBYHBZUWMB-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 326.4, ALogP 3.87, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Oc1cc(F)cc(Cl)c1
InChIKey: FLMMFWZNKQOYIK-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.7, ALogP 4.47, HBA 5, HBD 0, PSA 86.51, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2c[nH]c3ccccc3c2=O)[C@@H](O)[C@H]1O
InChIKey: PRFXKDATEQMALE-LUTMRVPUSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant salicylate ligase MbtA expressed in Escherichia coli using salicylic acid as substrate after 20 mins by [32P]PPi-ATP exchange based scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.47, ALogP -1.15, HBA 11, HBD 5, PSA 198.34, QED 0.24
Compound (SMILES): C#CCNC1CCc2c(OCc3ccccc3)cccc21
InChIKey: DBAYLESFBWHFON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 277.37, ALogP 3.48, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NCCCCCCCCCCCCCC(=O)N1Cc1ccc(Cl)cc1Cl
InChIKey: LALOOTNMMWQYOG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 635.03, ALogP 8.71, HBA 3, HBD 3, PSA 102.5, QED 0.27
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3C[C@H](OC)C3)c(=O)n2C)cn1
InChIKey: HAYQMMTYYBRDQT-WKILWMFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.46, ALogP 3.59, HBA 7, HBD 0, PSA 71.17, QED 0.49
Compound (SMILES): CO[C@H]1O[C@@](C)(c2nccc3cc4c(cc23)OCO4)c2ccc3c(c21)OCO3
InChIKey: DTELHNAUJWFUDO-LEWJYISDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.37, ALogP 3.63, HBA 7, HBD 0, PSA 68.27, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(C)cc3)c2)cc1
InChIKey: VSIGYUWFJZZCKN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.58, ALogP 5.86, HBA 4, HBD 0, PSA 51.66, QED 0.29
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: IUGBGEUCXVKGQK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 560.62, ALogP 5.27, HBA 6, HBD 1, PSA 65.77, QED 0.34
Compound (SMILES): Nc1nc2ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: KPHVBMNKPKNWTG-HNNXBMFYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of recombinant human AICARFTase using AICAR as substrate incubated at 37 degC for 30 mins measured after overnight incubation at 4 degC
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.47, ALogP 0.35, HBA 8, HBD 6, PSA 221.64, QED 0.24
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCCN2CCOCC2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: JDEVWUKWJJJCSY-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 396.53, ALogP 0.17, HBA 6, HBD 3, PSA 105.92, QED 0.51
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCN(Cc4ccccc4)CC3)c3ccc(OC)cc3n2)cc1
InChIKey: RRAPHEOULFXJRH-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 511.67, ALogP 5.9, HBA 6, HBD 0, PSA 47.06, QED 0.25
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: ABPZRSRVFLRTDR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.53, ALogP 4.62, HBA 7, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): Cc1cccc(C)c1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)COc2cccc(N(C)C)c2)[C@H]2CCOC2)CSC1(C)C
InChIKey: BLXQQISIZWRGMA-QSTCLUMXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect after 5 days by MTT assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 759.97, ALogP 3.35, HBA 9, HBD 4, PSA 149.54, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: KGUDYRYHHCBFOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 658.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 352.37, ALogP -1.46, HBA 6, HBD 3, PSA 144.12, QED 0.58
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)[C@@]12CO
InChIKey: LVKXQWIGCRZUBI-HIYHTHBNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 614.86, ALogP 6.14, HBA 7, HBD 3, PSA 113.29, QED 0.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N[C@@H](Cc2ccc(O)cc2)C(N)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WYIQLSKOPUYEDB-FPWNCKOBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1331.55
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCC(C)N)c2c1
InChIKey: MTAYJESGAUBTAR-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.5, ALogP 4.39, HBA 4, HBD 2, PSA 54.18, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1S(=O)(=O)CC
InChIKey: OYYCOGQBTWZSLO-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 3.78, HBA 6, HBD 0, PSA 82.56, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)ccc12
InChIKey: ILTTWMGZXYOROO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.72, ALogP 5.27, HBA 9, HBD 1, PSA 99.25, QED 0.17
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(OC)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MRKAWNBCKIBYJR-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 403.52, ALogP 2.05, HBA 5, HBD 3, PSA 102.68, QED 0.59
Compound (SMILES): CNC(=O)C1(NC(=O)c2ccc(-c3ccc(CSc4nc5c(c(=O)[nH]4)CCC5)c(F)c3)o2)CCCCC1
InChIKey: LQPLCSWGMYVKEF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 524.62, ALogP 4.13, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): COc1cc(-c2cnc3c(N4CCS(=O)(=O)CC4)snc3c2)ccc1N
InChIKey: XHEXVJTZDYEEOY-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.49, ALogP 2.18, HBA 8, HBD 1, PSA 98.41, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccc2c(c1)OCCO2
InChIKey: CLBWNWMPPMNQLY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 515.64, ALogP 3.33, HBA 8, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): N=C(N)Sc1c[nH]c2ccccc12
InChIKey: PPSQBTGGGVXVPA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 17800 nM (pChEMBL 4.75)
Descriptors: MW 191.26, ALogP 2.15, HBA 2, HBD 3, PSA 65.66, QED 0.37
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCn4cc(-c5cccnc5)nn4)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: JLZYNWFAAMGGLS-QCNMDADRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 689.17, ALogP 5.9, HBA 12, HBD 0, PSA 148.8, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)Cc1ccc(O)cc1
InChIKey: LFQSIIRCZLCHJR-FXRUNAACSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 2686 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1169.36
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccc(Cl)cc4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: QBPHWNKXALUFFU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 664.18, ALogP 6.1, HBA 9, HBD 2, PSA 114.49, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cnc3cc(Cl)c([N+](=O)[O-])cc3c1=O)CC2
InChIKey: LNKMPDXPAMYMTC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.88, ALogP 3.03, HBA 8, HBD 0, PSA 99.73, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FIAVMDJZHAIJCA-PIGHTIOVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 2251 nM (pChEMBL 5.650000095367432)
Descriptors: MW 512, ALogP 4.05, HBA 7, HBD 3, PSA 100.74, QED 0.3
Compound (SMILES): CNC(=O)c1oncc1-c1ccccc1
InChIKey: YFJLEZGQIRITDF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 202.21, ALogP 1.7, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)Nc4ccccc4N)CCC4(CCNCC4)C3)cc2Cl)cc1
InChIKey: VJVYAUUJWHAPOS-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.11, ALogP 5.43, HBA 7, HBD 3, PSA 119.75, QED 0.32
Compound (SMILES): CN1CC(O)(c2ccc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)Sc2ccccc21
InChIKey: NULATMRUBOBKOS-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.67, ALogP 7.04, HBA 4, HBD 2, PSA 43.7, QED 0.43
Compound (SMILES): Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)O)c(C)c4cc23)cc1
InChIKey: DKDQZTRRMYSVQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 348.35, ALogP 4.45, HBA 4, HBD 1, PSA 80.65, QED 0.55
Compound (SMILES): Cc1cccc2[nH]c(-c3cc4ccccc4[nH]3)nc12
InChIKey: WGGAACQGNPLSQC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis
Measurement: IC50 = 191.69 nM (pChEMBL 6.71999979019165)
Descriptors: MW 247.3, ALogP 4.02, HBA 1, HBD 2, PSA 44.47, QED 0.52
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BSMXWAJXFDMIBU-MJWOEUGTSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 941, ALogP -1.03, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4cnncc4c3)=CC[C@@H]12
InChIKey: JDONUUHKKAFGNX-MVVRIGEBSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.57, ALogP 5.95, HBA 3, HBD 1, PSA 46.01, QED 0.6
Compound (SMILES): O=C(O)/C=C\c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: YWWAIYPSKRSMGH-PLNGDYQASA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 262.29, ALogP 1.57, HBA 4, HBD 2, PSA 83.05, QED 0.8