lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C
InChIKey: GOLRXYBFRBKBAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 568.6, ALogP 2.61, HBA 7, HBD 3, PSA 116.72, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIKey: OIRDTQYFTABQOQ-GAWUUDPSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1
InChIKey: IRSOCWQJNYLTDD-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 405.54, ALogP 1.47, HBA 5, HBD 2, PSA 97.7, QED 0.72
Compound (SMILES): OCCC(CCO)C(CO)(CO)CO
InChIKey: SBDIPIUGTYTDCJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 208.25, ALogP -1.67, HBA 5, HBD 5, PSA 101.15, QED 0.33
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCN(C)CC6)cc5)[nH]c34)CC2)no1
InChIKey: GFLQCBTXTRCREJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based electrophysiology assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 551.49, ALogP 3.76, HBA 8, HBD 1, PSA 80.56, QED 0.4
Compound (SMILES): O=P(O)(O)OC[C@H]1NCC[C@@H]1O
InChIKey: MEWWGEMXBXQSAB-UHNVWZDZSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 197.13, ALogP -1.18, HBA 4, HBD 4, PSA 99.02, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: NMRWDFUZLLQSBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 514.22, ALogP 7.44, HBA 4, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): Cc1n[nH]c(-c2ccco2)c1CCCCN(C)c1ncnc2nc[nH]c12
InChIKey: PBUASXAIYKZEKU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal HSP90A (unknown origin) incubated for 60 mins by TAMRA fluorescence-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 351.41, ALogP 3.1, HBA 6, HBD 2, PSA 99.52, QED 0.5
Compound (SMILES): COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
InChIKey: ANZIHXJDZSQUFB-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Activity Assay: PNPG Assay: Two ß-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorbance assay based on the conversion of p-nitrophenyl glucuronide (PNPG) to p-nitrophenol (PNP) (Szasz (1967) Clin Chem 13:752-759), which absorbs at 410 nm, was employed as the primary in vitro assay. A secondary assay involving the conversion of phenolphthalein glucuronide (PheG) to phenolphthalein (Phe), which absorbs at 540 nm, was also employed. Id. Both assays were validated in vitro and in living cells, and the wavelengths monitored did not overlap with absorbance characteristics of putative inhibitors.
Measurement: IC50 = 369.3 nM (pChEMBL 6.429999828338623)
Descriptors: MW 411.53, ALogP 3.34, HBA 4, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3F)cc2c1
InChIKey: IZEKTGGQNDYMPR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Activity Assay: PNPG Assay: Two ß-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorbance assay based on the conversion of p-nitrophenyl glucuronide (PNPG) to p-nitrophenol (PNP) (Szasz (1967) Clin Chem 13:752-759), which absorbs at 410 nm, was employed as the primary in vitro assay. A secondary assay involving the conversion of phenolphthalein glucuronide (PheG) to phenolphthalein (Phe), which absorbs at 540 nm, was also employed. Id. Both assays were validated in vitro and in living cells, and the wavelengths monitored did not overlap with absorbance characteristics of putative inhibitors.
Measurement: IC50 = 585.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 369.4, ALogP 3, HBA 3, HBD 3, PSA 85.43, QED 0.65
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)C[N+](=O)[O-]
InChIKey: JJVMCABGSUOHSC-SECBINFHSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Competitive inhibition of Bacillus thermoproteolyticus thermolysin using N-[3-(2-furyl)acryloyl]Gly-L-Leu-NH2 as substrate by Dixon plot analysis
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 208.22, ALogP 0.61, HBA 3, HBD 1, PSA 86.23, QED 0.57
Compound (SMILES): O=C(O)c1cccnc1Nc1ccc(Cl)cc1
InChIKey: YEXIXVLEDGNAKM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 248.67, ALogP 3.18, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: BGOQVYMVGACEAD-JNTVXUSXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 731.97, ALogP 3.06, HBA 13, HBD 4, PSA 173.68, QED 0.28
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: HMEYVGGHISAPJR-IAHYZSEUSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE expressed in Escherichia coli BL21 (DE3) cells using ATTO 655- Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O)[C@@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
InChIKey: XDKMHMINQXATOR-RCFLUEAHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1085.16
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2]
InChIKey: RHGYHLPFVJEAOC-FFNUKLMVSA-L
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha-LBD (unknown origin) measured up to 120 sec by surface plasma resonance method
Measurement: Kd = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): Clc1ccc([C@@]23CCNC[C@@H]2C3)cc1Cl
InChIKey: OIRCMLIIRQJBKA-CABZTGNLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 242.15, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
InChIKey: WLOHNSSYAXHWNR-DWIOZXRMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 835.09, ALogP 2.2, HBA 16, HBD 5, PSA 196.33, QED 0.14
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
InChIKey: PAJMKGZZBBTTOY-ZFORQUDYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Agonist activity at human DP1 expressed in human 1321N1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 390.52, ALogP 3.58, HBA 4, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: GGQJXCQBBONZFX-IWVLMIASSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.87, ALogP 0.22, HBA 9, HBD 6, PSA 181.62, QED 0.32
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN.Cl
InChIKey: XNCDYJFPRPDERF-PBCQUBLHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIKey: KPBZROQVTHLCDU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.32, ALogP 4.25, HBA 7, HBD 1, PSA 90.93, QED 0.48
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl
InChIKey: NZDMFGKECODQRY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)C[C@H]2CCC1N2C
InChIKey: JWBRJGZNZCKAEB-AUXXQLBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 304.35, ALogP 2.33, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): CCCCC1(CCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: FOBFICSYUINKAA-DEOSSOPVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 426.61, ALogP 7.02, HBA 2, HBD 3, PSA 56.5, QED 0.28
Compound (SMILES): Br.CN1CCc2cccc3[nH]cc(c23)C1
InChIKey: YKZFOFJVFKZTNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 186.26, ALogP 2.16, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): Br.Br.N=C(NCCc1ccc(I)cc1)SCCCc1c[nH]cn1
InChIKey: BOSOGNBLIWPCMS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.32, ALogP 3.24, HBA 3, HBD 2, PSA 67.06, QED 0.32
Compound (SMILES): Br.O=C(O)c1n[nH]c2c1CC(c1cccnc1F)CC2
InChIKey: PTXSRXMWKZCDBK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in absence of 5% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 261.26, ALogP 1.91, HBA 3, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): Br.O=C(O)c1n[nH]c2c1CC(c1cc(F)ccc1F)CC2
InChIKey: ZJUQXTOKLGZNMK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in absence of 5% human serum
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 278.26, ALogP 2.66, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): Br.O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCc4[nH]c5ccc(F)cc5c4C3)c2o1
InChIKey: FKKCCGZSAOMADB-DMZSRLFGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 432.5, ALogP 3.81, HBA 4, HBD 2, PSA 68.27, QED 0.52
Compound (SMILES): Br.CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(O)cc1
InChIKey: UHJCANRSLMEYNI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 523.59, ALogP 4.22, HBA 5, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): ClC(Cl)(Cl)Cl.O=C(NC(Cc1c[nH]c2ccccc12)NC(=O)C(CO)Cc1ccccc1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CNJNAQNICBKURV-BJRWYXCZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 669.48
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O.Cl
InChIKey: GLKMDCRSIAPLPK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Binding affinity against angiotensin II receptor from rat liver
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.51, ALogP 4.14, HBA 7, HBD 2, PSA 120.78, QED 0.4
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)O.Cl
InChIKey: GKVDPZWVGJJNJY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Binding affinity against angiotensin II receptor from rat liver
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 429.48, ALogP 3.83, HBA 7, HBD 2, PSA 120.78, QED 0.41
Compound (SMILES): CC(c1c[nH]cn1)c1sccc1Br.Cl
InChIKey: SMDFDWZAFOHPEC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 257.16, ALogP 3.39, HBA 2, HBD 1, PSA 28.68, QED 0.88
Compound (SMILES): Cc1ccsc1C(C)c1c[nH]cn1.Cl
InChIKey: ZPQPGCMMABUVNS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar rat
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 192.29, ALogP 2.93, HBA 2, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): Cl.c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(CN4CCOCC4)cc3)c2)nc1
InChIKey: IMAHOALXBWAQOP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 397.48, ALogP 4.03, HBA 5, HBD 1, PSA 66.93, QED 0.55
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KNJKRQXCFJCQHC-IDRHMUJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): Cl.O=C1Cc2c(ccc3c2OC[C@H](CNCCC2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1
InChIKey: GFPPFLISXNSKPS-OIBOYYEISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.5, ALogP 3.73, HBA 4, HBD 3, PSA 75.38, QED 0.53
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(O)cc1.Cl
InChIKey: LRWGDWQMZTWDLJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 523.59, ALogP 4.22, HBA 5, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(C(=O)O)ccc2o1
InChIKey: YEWOBOCNWDLYBI-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 592.65, ALogP 3.79, HBA 8, HBD 3, PSA 168.14, QED 0.28
Compound (SMILES): C/C(=C/c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.C/C(=C\c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UCCGMKFTMDCUMJ-WYHIFRQPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against recombinant human (rh) Dihydrofolate reductase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 878.86
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: IWBJJCOKGLUQIZ-HQKKAZOISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 536.8, ALogP 8.99, HBA 4, HBD 1, PSA 71.44, QED 0.21
Compound (SMILES): O=S([O-])c1ccc(Cl)cc1.[Na+]
InChIKey: JFXAUUFCZJYLJF-UHFFFAOYSA-M
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.62, ALogP 1.92, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/O)nc1
InChIKey: HIVJQEUXSPSCHJ-FPYGCLRLSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1721 nM (pChEMBL 5.760000228881836)
Descriptors: MW 167.12, ALogP 0.8, HBA 5, HBD 1, PSA 88.62, QED 0.31
Compound (SMILES): O=C1NC(=S)N/C1=C/C=C/c1ccc([N+](=O)[O-])o1
InChIKey: UTNYCDPTEDGYFX-WMWQKROPSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6819 nM (pChEMBL 5.170000076293945)
Descriptors: MW 265.25, ALogP 1.09, HBA 5, HBD 2, PSA 97.41, QED 0.37
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1
InChIKey: KRVATPHOJZWNQJ-RQZCQDPDSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.31, ALogP 3.5, HBA 7, HBD 1, PSA 102.79, QED 0.44
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: OATYICDRHKTTAM-BUVRLJJBSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.42, ALogP 5.26, HBA 6, HBD 1, PSA 89.65, QED 0.27
Compound (SMILES): Cc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: PFFFQLTXGFWLEI-YBFXNURJSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 320.35, ALogP 4.21, HBA 5, HBD 1, PSA 80.42, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(N/N=C/c3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: PPSIRBXGBCWYRP-ZVHZXABRSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.47, ALogP 4.43, HBA 11, HBD 4, PSA 159.72, QED 0.16
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: UINPAUBASYFNSN-UXBLZVDNSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 480.91, ALogP 4.46, HBA 6, HBD 1, PSA 108.93, QED 0.32
Compound (SMILES): COc1ccc2nccc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: YSHIQFYBJWCOKA-YBFXNURJSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.32, ALogP 3.6, HBA 6, HBD 1, PSA 89.65, QED 0.44
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: KPMZLVRVUGLGHM-YBFXNURJSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1 by fluorimetric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.35, ALogP 3.91, HBA 6, HBD 1, PSA 89.65, QED 0.43
Compound (SMILES): C[C@]12CC=C3[C@@H](CCC4=CC(=O)CCN43)C1CC[C@@H]2O.C[C@]12CCC3=C(CCC4=CC(=O)CCN43)C1CC[C@@H]2O
InChIKey: URTJOBIYXCJJFV-PQKDLMHASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against 5-alpha Reductase-2 on human prostate homogenates from surgically derived benign hyperplastic tissue
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 546.75
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: AOLPNACEJPNORF-IOBCGFDPSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 768.95
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(O)c1OCc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C\c1cccc(O)c1OCc1ccccc1
InChIKey: GNYUGWDRGSSJCS-WNSZSEITSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 772.89
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1OCc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C\c1ccccc1OCc1ccccc1
InChIKey: RVMYVCIQVVJYCF-CIJWONOUSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 740.9
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(OCc2ccccc2)c1.O=C(O)/C=C/c1ccccc1C/C=C\c1cccc(OCc2ccccc2)c1
InChIKey: BMKBEFZPRCHQJC-LTZCYPJDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 740.9
Compound (SMILES): Cc1cccc(/C=C/Cc2cccc(/C=C/C(=O)O)c2)c1OCc1ccccc1.Cc1cccc(C/C=C/c2cccc(/C=C/C(=O)O)c2)c1OCc1ccccc1
InChIKey: WJZJBPZRGCDCGN-ZNEPBPJASA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 768.95
Compound (SMILES): Cc1cccc(/C=C/Cc2ccc(/C=C/C(=O)O)cc2)c1OCc1ccccc1.Cc1cccc(C/C=C\c2ccc(/C=C/C(=O)O)cc2)c1OCc1ccccc1
InChIKey: CYUULCHVRDXJNY-QUYBWWKWSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 768.95
Compound (SMILES): Cc1cccc(/C=C\Cc2ccccc2C(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2C(=O)O)c1OCc1ccccc1
InChIKey: GDRCZUONPXRXLK-BWLWATFISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 716.87
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2CC(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2CC(=O)O)c1OCc1ccccc1
InChIKey: DGUMRMKDMAGVGH-OYYIHLRQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 744.93
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1.CC(=O)c1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIKey: OKLMYCGTRWAQPB-FEMGOWDTSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 824.97
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1Oc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C\c1ccccc1Oc1ccccc1
InChIKey: POXDWTVLEBPXOH-QAGYWZPNSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 712.84
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(CO)c1OCc1c(Cl)cccc1Cl.O=C(O)/C=C/c1ccccc1C/C=C/c1cccc(CO)c1OCc1c(Cl)cccc1Cl
InChIKey: LGDRIDBTCHVHOS-ZDRZEBDISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 938.73
Compound (SMILES): C[C@]12CC=C3[C@@H](CCC4=CC(=O)CCN43)C1CCC2=O.C[C@]12CCC3=C(CCC4=CC(=O)CCN43)C1CCC2=O
InChIKey: XYYYIKGTCDHCLS-OYNKKDFWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against 5-alpha Reductase-2 on human prostate homogenates from surgically derived benign hyperplastic tissue
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 542.72
Compound (SMILES): C[C@]12CC=C3C4=C(CCC3[C@@H]1CCC2=O)NCCC4=O.C[C@]12CCC3=C(CCC4=C3C(=O)CCN4)[C@@H]1CCC2=O
InChIKey: DJEYGWAYDUMQDJ-ZYYYDXMESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against 5-alpha Reductase-2 on human prostate homogenates from surgically derived benign hyperplastic tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.72
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1
InChIKey: QRLAGHDTOFFHIC-UMYPGWKJSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 528.65
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)O)cc1.COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)O)cc1
InChIKey: CVGVDWJQBSBUCV-YLGBWCEESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 588.7
Compound (SMILES): COc1cc(/C=C\Cc2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1.COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIKey: XQGPFUQABWAMAT-PSDOXWGBSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity for human prostanoid EP1 receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 800.95
Compound (SMILES): CC1(C)CC1C(=O)N/C(=C\CCCCCSC1=NCCS1)C(=O)O.CO[N+](=O)[O-]
InChIKey: FEYMGOUIAYIASP-QCCGTXRUSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.58
Compound (SMILES): Fc1ccc([C@@H]2C[C@@H](N3CCN(CCN4CCN=C4S)CC3)c3cc(F)ccc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: PJUUBHYOMXAORG-CFHJNSESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.58, ALogP 3.76, HBA 4, HBD 1, PSA 22.08, QED 0.71
Compound (SMILES): CCN1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O.Cl.Cl
InChIKey: ALMWLSSHOVMBMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.57, ALogP 3.92, HBA 3, HBD 0, PSA 30.03, QED 0.66
Compound (SMILES): CC(C)N1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O.Cl.Cl
InChIKey: ALXXINHGAKKRSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.59, ALogP 4.31, HBA 3, HBD 0, PSA 30.03, QED 0.63
Compound (SMILES): O.O=c1[nH]c2ccccc2c(=O)n1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: UTURDBDABVHOPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 502.57, ALogP 3.86, HBA 5, HBD 1, PSA 61.34, QED 0.45
Compound (SMILES): Fc1ccc([C@@H]2C[C@@H](N3CCNCC3)c3ccccc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: YXZACEDAXBJXNU-LVNOANEXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 296.39, ALogP 3.31, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CN1CCN(CCN2CCN(C3CC(c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O.Cl.Cl
InChIKey: HBRUXKACTWYBGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.54, ALogP 3.53, HBA 3, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: CDCWQTUTYGUWQU-BIFQGRHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 426.51, ALogP 3.18, HBA 3, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): Cl.Cl.O=c1[nH]c2ccccc2c(=O)n1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: TXEBBPUAIXSXLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.58, ALogP 3.72, HBA 5, HBD 1, PSA 61.34, QED 0.47
Compound (SMILES): Cl.Cl.Oc1nc2ccccc2n1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: BCSVHNBITIYXOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.56, ALogP 4.91, HBA 5, HBD 1, PSA 44.53, QED 0.45
Compound (SMILES): Fc1ccc(C2CC(N3CCN(CCN4CCCN=C4S)CC3)c3cc(F)ccc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: UWDSZGIIRFXJFY-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 456.61, ALogP 4.15, HBA 4, HBD 1, PSA 22.08, QED 0.68
Compound (SMILES): Cl.Cl.O=C1OCCN1CCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: MDXTZDQQOZLMQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.52, ALogP 4, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN(C2CC(c3ccccc3)c3ccccc32)CC1
InChIKey: STTMVZCFNUCUQE-SPIKMXEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.53, ALogP 2.91, HBA 3, HBD 1, PSA 38.82, QED 0.85
Compound (SMILES): Fc1ccc([C@H]2C[C@H](N3CCNCC3)c3ccccc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: YXZACEDAXBJXNU-TZTLEYIASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 296.39, ALogP 3.31, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): O.OC1=NCCN1CCN1CCN(C2CC(c3ccc(O)cc3)c3ccccc32)CC1
InChIKey: ROCZPMBGAYJFRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.53, ALogP 2.82, HBA 5, HBD 2, PSA 62.54, QED 0.8
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: CDCWQTUTYGUWQU-CFHJNSESSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 426.51, ALogP 3.18, HBA 3, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): Cl.Cl.OC1=NCCN1CCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: NCJKGJSWWBRQGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 440.54, ALogP 3.78, HBA 4, HBD 1, PSA 42.31, QED 0.74
Compound (SMILES): Cl.Cl.OC1=NCCN1CCN1CCN(C2CC(c3ccc(Cl)cc3)c3ccccc32)CC1
InChIKey: SBDUZWGFLPMIAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.98, ALogP 3.76, HBA 4, HBD 1, PSA 42.31, QED 0.79
Compound (SMILES): Cl.Cl.O=C1CCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: GNOOZAOQDZWHHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.52, ALogP 3.78, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): O.O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: FZOYCYIDVSJNOK-RFPXDPOKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 408.52, ALogP 3.05, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PGXQNHGXDFCMOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 265.28, ALogP 1.49, HBA 6, HBD 2, PSA 98.3, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
InChIKey: RUQMPILTACLXOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 264.29, ALogP 2.09, HBA 5, HBD 2, PSA 85.41, QED 0.55
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc4c(c3)OCO4)c12
InChIKey: ZPULZIKXLVCVFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 255.24, ALogP 1.33, HBA 6, HBD 2, PSA 98.94, QED 0.68
Compound (SMILES): Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: HTPSIFNKXNIAJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 188.21, ALogP -0.97, HBA 4, HBD 1, PSA 82.16, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cn(Cc2ccccc2)ccc1=O
InChIKey: WIIFYOJVUKTZDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 264.31, ALogP 0.54, HBA 4, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: KPMVFWOPKVMJQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 231.23, ALogP -2.02, HBA 5, HBD 2, PSA 125.25, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2cnc2ccccc12
InChIKey: WFPHUOKCFAUCHQ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 assessed as decrease in pBR322 mobility on agarose gel by electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 3.45, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): CNc1ccc2ncc(-c3cccc(O)c3)n2n1
InChIKey: MUGLVLYHLQNKGW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 240.27, ALogP 2.14, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): CNc1ccc2ncc(-c3ccc(F)cc3)n2n1
InChIKey: ZVPZLFAIHCCXLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3259 nM (pChEMBL 5.489999771118164)
Descriptors: MW 242.26, ALogP 2.58, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): c1cnn2c(-c3ccncc3)cnc2c1
InChIKey: JVTKTZKSPATBCI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 196.21, ALogP 1.79, HBA 4, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): Cn1nc(-c2cc3ccccc3s2)c2c(N)ncnc21
InChIKey: XWPGTERWQLQPCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 281.34, ALogP 2.83, HBA 6, HBD 1, PSA 69.62, QED 0.58