lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)C(O)c1ccccc1
InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 212.25, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=C(CCl)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: VBXDUSMRNQVJRO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFR kinase in intact NIHPDGFR cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.64, ALogP 5, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: NYVCWCQOBZBISN-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 30% response at 3 uM
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC(CC)(C(=O)O)O2
InChIKey: JYEWQWZFTYOTGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 59% response at 3 uM
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 484.54, ALogP 6.27, HBA 5, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: XDYCDXFDVOBDOO-ONEGZZNKSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFR kinase in intact NIHPDGFR cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.3, ALogP 4.88, HBA 5, HBD 2, PSA 70.15, QED 0.43
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WGTAXHBXOPSDFG-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 25% response at 3 uM
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 474.86, ALogP 5.5, HBA 5, HBD 1, PSA 74.22, QED 0.48
Compound (SMILES): CC(C)(C)C1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QKQFLHYSVRUCLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration required to produce 50% of maximal reporter activity in cell based transactivation assay using human PPAR-gamma-GAL4 chimeric receptor; 6% response at 3 uM ccompound concentration
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 486.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: QLSVPQAGJDLITE-HNNXBMFYSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: HLZMYWLMBBLASX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) transfected in NR1H2 knockout human Hep3B cells co-transfected with LXRE-GFP measured after 48 hrs by LSRFortessa cell analyzer
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 384.44, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: AMSSIFVGNFEEFU-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Binding affinity for rat urotensin-2 receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 450.41, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: LOMOBWUKCBVLNJ-XLIONFOSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human mononuclear cells assessed as inhibition of LPS-induced TNF-alpha production measured after 4 hrs in presence of LPS by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=C([O-])COc1cccc2c1CCC[C@H]2N1CCC[C@@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1.[Na+]
InChIKey: NRXVVCOCESTRSY-JUJAXGASSA-M
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE-2 from human Prostanoid EP2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.59, ALogP 6.69, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QKXIBRKQCXPSEK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro binding affinity against matrix metalloprotease 13
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.41, ALogP 2.75, HBA 5, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HNINPFHHNYDBSH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 473.53, ALogP 1.93, HBA 7, HBD 2, PSA 103.87, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: YEHQXDOOSDRWKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 386.82, ALogP 0.32, HBA 8, HBD 4, PSA 160.19, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: GUHPRPJDBZHYCJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Recombinant Hsp90 [His-Tev-huHsp90-alpha (9-236)] was immobilized on a Biacore CM5 chip at 25 degrees C and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Hsp90 was applied at a concentration of 20 ug/mL with 50uM 17-DMAG.Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 387.82, ALogP 3.57, HBA 5, HBD 4, PSA 107.47, QED 0.54
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Binding constant for MEK4 kinase domain
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 binding domain assessed as inhibition of p53 binding to MDM2 after 1 hr by fluorescence polarization assay
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O
InChIKey: FXUAIOOAOAVCGD-WCTZXXKLSA-N
Target: Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform B (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P53624
Assay: Inhibition of Drosophila melanogaster GM2b by spectrophotometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 173.21, ALogP -1.45, HBA 4, HBD 3, PSA 63.93, QED 0.42
Compound (SMILES): OCCCNc1cc(-c2ncnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: AAYPLLWGPJQWCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: QJDNHGXNNRLIGA-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 462.68, ALogP 7.68, HBA 2, HBD 3, PSA 65.12, QED 0.17
Compound (SMILES): CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-JTQLQIEISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIKey: SVHVIRBGQRDCIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.42, ALogP 3.5, HBA 6, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): Cc1cccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIKey: IBXADCJSROAACD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 497.06, ALogP 5.97, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: DXCUKNQANPLTEJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin) in presence of ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.68, ALogP 5.16, HBA 8, HBD 3, PSA 113.53, QED 0.28
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
InChIKey: AVLYNJZZQYEFEA-XDJHFCHBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in the presence of 20uM ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCN
InChIKey: DLHLOYYQQGSXCC-DOFZRALJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 347.54, ALogP 5.63, HBA 3, HBD 1, PSA 52.32, QED 0.22
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: PDJHJNIKXHBBMQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in LnCap cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.72, ALogP 5.14, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NKKJIOSARRJUAJ-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: JYJTVFIEFKZWCJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.38, ALogP 2.31, HBA 5, HBD 2, PSA 82.77, QED 0.86
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CEPQCJFDTGQKDN-INIZCTEOSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs in presence of folic acid by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.47, ALogP 1.45, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): O=C(C(=O)c1ccccc1)c1ccccc1
InChIKey: WURBFLDFSFBTLW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophenyl acetate)
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 210.23, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5-HT2C (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
InChIKey: NSUUUQRFPXZFLI-ZPCMSWJYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human mineralocorticoid receptor
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.59, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: TZTPJJNNACUQQR-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Effective concentration against murine PPARalpha in transactivation assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 318.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in yeast MMY24 assessed as conversion of FDGlu to fluorescein after 24 hrs
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: CPBLTMSKPQDJPW-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 276.72, ALogP 3.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonism of human S1P-2 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): Cc1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: ZBIZYSIIJRBDSE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: CSOUXLJIXTUXNU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration (1.5 mM) against human CYP450 3A4 dissolved in acetonitrile/methanol using 7-Benzyloxy-quinoline (BQ) as fluorogenic substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.48, ALogP 3.85, HBA 6, HBD 1, PSA 95.86, QED 0.63
Compound (SMILES): O=C(c1ccco1)C(O)c1ccco1
InChIKey: MIJRFWVFNKQQDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of 1 mM acetylthiocholine (AcTCh) binding to human Acetylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.79, HBA 4, HBD 1, PSA 63.58, QED 0.75
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: UCDZIPQDLFQWSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration (1.5 mM) against human CYP450 3A4 dissolved in acetonitrile/methanol using 7-Benzyloxy-quinoline (BQ) as fluorogenic substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.47, ALogP 3.99, HBA 6, HBD 1, PSA 95.86, QED 0.57
Compound (SMILES): O=C(c1ccccc1)C(O)c1ccccc1
InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 212.25, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: QLSVPQAGJDLITE-HNNXBMFYSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: AMSSIFVGNFEEFU-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human recombinant urotensin 2 receptor expressed in HEK293 cells assessed as inhibition of urotensin 2-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 450.41, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): O=C([O-])COc1cccc2c1CCC[C@H]2N1CCC[C@@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1.[Na+]
InChIKey: NRXVVCOCESTRSY-JUJAXGASSA-M
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.59, ALogP 6.69, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QKXIBRKQCXPSEK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.41, ALogP 2.75, HBA 5, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: YEHQXDOOSDRWKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5a preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 386.82, ALogP 0.32, HBA 8, HBD 4, PSA 160.19, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: GUHPRPJDBZHYCJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 387.82, ALogP 3.57, HBA 5, HBD 4, PSA 107.47, QED 0.54
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P52564
Assay: Binding constant for MEK6 kinase domain
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antagonist activity at human GST-tagged MDM2 assessed as inhibition of binding to full length p53
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O
InChIKey: FXUAIOOAOAVCGD-WCTZXXKLSA-N
Target: Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform B (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P53624
Assay: Inhibition of Drosophila melanogaster GM2b by spectrophotometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 173.21, ALogP -1.45, HBA 4, HBD 3, PSA 63.93, QED 0.42
Compound (SMILES): OCCCNc1cc(-c2ncnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: AAYPLLWGPJQWCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: QJDNHGXNNRLIGA-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 462.68, ALogP 7.68, HBA 2, HBD 3, PSA 65.12, QED 0.17
Compound (SMILES): CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-JTQLQIEISA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIKey: SVHVIRBGQRDCIB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.42, ALogP 3.5, HBA 6, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): Cc1cccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIKey: IBXADCJSROAACD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.06, ALogP 5.97, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: DXCUKNQANPLTEJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ATP-competitive inhibition of FGFR1 (unknown origin) in presence of ATP
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 523.68, ALogP 5.16, HBA 8, HBD 3, PSA 113.53, QED 0.28
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
InChIKey: AVLYNJZZQYEFEA-XDJHFCHBSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 in the presence of 5uM ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCN
InChIKey: DLHLOYYQQGSXCC-DOFZRALJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.54, ALogP 5.63, HBA 3, HBD 1, PSA 52.32, QED 0.22
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NKKJIOSARRJUAJ-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibitory concentration against mouse dipeptidylpeptidase IV in presence of 3% mouse serum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: JYJTVFIEFKZWCJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.38, ALogP 2.31, HBA 5, HBD 2, PSA 82.77, QED 0.86
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CEPQCJFDTGQKDN-INIZCTEOSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 455.47, ALogP 1.45, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): O=C(C(=O)c1ccccc1)c1ccccc1
InChIKey: WURBFLDFSFBTLW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 210.23, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu-type opioid receptor (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonism of human S1P-4 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): Cc1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: ZBIZYSIIJRBDSE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: CSOUXLJIXTUXNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.48, ALogP 3.85, HBA 6, HBD 1, PSA 95.86, QED 0.63
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: UCDZIPQDLFQWSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.47, ALogP 3.99, HBA 6, HBD 1, PSA 95.86, QED 0.57
Compound (SMILES): O=C(c1ccccc1)C(O)c1ccccc1
InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 212.25, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: QLSVPQAGJDLITE-HNNXBMFYSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): O=C([O-])COc1cccc2c1CCC[C@H]2N1CCC[C@@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1.[Na+]
InChIKey: NRXVVCOCESTRSY-JUJAXGASSA-M
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.59, ALogP 6.69, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: YEHQXDOOSDRWKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5b preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 386.82, ALogP 0.32, HBA 8, HBD 4, PSA 160.19, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: GUHPRPJDBZHYCJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 387.82, ALogP 3.57, HBA 5, HBD 4, PSA 107.47, QED 0.54
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 in p53-deficient human PA-1 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O
InChIKey: FXUAIOOAOAVCGD-WCTZXXKLSA-N
Target: Alpha-mannosidase 2C1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21139
Assay: Inhibitory activity against Mannosidase in jack bean (Canavalia ensiformis)
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 173.21, ALogP -1.45, HBA 4, HBD 3, PSA 63.93, QED 0.42
Compound (SMILES): OCCCNc1cc(-c2ncnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: AAYPLLWGPJQWCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: QJDNHGXNNRLIGA-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed by measuring [14C]anandamide hydrolysis after 30 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.68, ALogP 7.68, HBA 2, HBD 3, PSA 65.12, QED 0.17
Compound (SMILES): CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-JTQLQIEISA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIKey: SVHVIRBGQRDCIB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.42, ALogP 3.5, HBA 6, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): Cc1cccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIKey: IBXADCJSROAACD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 497.06, ALogP 5.97, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: DXCUKNQANPLTEJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: ATP-competitive inhibition of FGFR1 cytoplasmic domain (unknown origin) in presence of ATP
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 523.68, ALogP 5.16, HBA 8, HBD 3, PSA 113.53, QED 0.28
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
InChIKey: AVLYNJZZQYEFEA-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCN
InChIKey: DLHLOYYQQGSXCC-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor by liquid scintillation counting in presence of serine protease inhibitor PMSF
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 347.54, ALogP 5.63, HBA 3, HBD 1, PSA 52.32, QED 0.22
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NKKJIOSARRJUAJ-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibitory concentration against mouse dipeptidylpeptidase IV in presence of 15% mouse serum
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: JYJTVFIEFKZWCJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.38, ALogP 2.31, HBA 5, HBD 2, PSA 82.77, QED 0.86
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CEPQCJFDTGQKDN-INIZCTEOSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FR-beta receptor expressed in Chinese hamster D4 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs in presence of folic acid by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.47, ALogP 1.45, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): O=C(C(=O)c1ccccc1)c1ccccc1
InChIKey: WURBFLDFSFBTLW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using CPT-11
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 210.23, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa-type opioid receptor (unknown origin)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonism of human S1P-5 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): Cc1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: ZBIZYSIIJRBDSE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: CSOUXLJIXTUXNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.48, ALogP 3.85, HBA 6, HBD 1, PSA 95.86, QED 0.63
Compound (SMILES): O=C(c1ccco1)C(O)c1ccco1
InChIKey: MIJRFWVFNKQQDK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.17, ALogP 1.79, HBA 4, HBD 1, PSA 63.58, QED 0.75
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: UCDZIPQDLFQWSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 450.47, ALogP 3.99, HBA 6, HBD 1, PSA 95.86, QED 0.57
Compound (SMILES): O=C(c1ccccc1)C(O)c1ccccc1
InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.25, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: QLSVPQAGJDLITE-HNNXBMFYSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: YEHQXDOOSDRWKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant carbonic anhydrase 6 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.82, ALogP 0.32, HBA 8, HBD 4, PSA 160.19, QED 0.5
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: GUHPRPJDBZHYCJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.82, ALogP 3.57, HBA 5, HBD 4, PSA 107.47, QED 0.54