lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21
InChIKey: BHVDELPYDQJPHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.46, ALogP 5.05, HBA 5, HBD 0, PSA 28.48, QED 0.46
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2C)cc1
InChIKey: LVMONIJOVGXDFX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 429.52, ALogP 5.17, HBA 5, HBD 1, PSA 77.24, QED 0.44
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(Cl)c1
InChIKey: ODRHDMOJZQZENN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 449.94, ALogP 5.52, HBA 5, HBD 1, PSA 77.24, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: URPYMXQQVHTUDU-OFGSCBOVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 4253.71
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QGXADYZSETUYHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 462.81, ALogP 6.87, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C(C)=O)c1
InChIKey: NRSPDTUSPMLTLZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 457.53, ALogP 5.07, HBA 6, HBD 1, PSA 94.31, QED 0.37
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
InChIKey: ZEKZLJVOYLTDKK-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NO
InChIKey: DWUNPFBWVHLUMP-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 319.49, ALogP 5.64, HBA 2, HBD 2, PSA 49.33, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccccc1
InChIKey: YPUOCYKJOLQYQS-KTKRTIGZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against human Acyl coenzyme A:cholesterol acyltransferase 2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 357.58, ALogP 7.66, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1
InChIKey: SVSQPQKRRBNFOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 489.83, ALogP 6.18, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): O=C1CSCC(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
InChIKey: XTONORBIIMZXAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind at serotonin 5-hydroxytryptamine 1A receptors of rat hippocampus by displacing [3H]8-OH-DPAT
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 404.56, ALogP 2.3, HBA 7, HBD 0, PSA 56.75, QED 0.54
Compound (SMILES): CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)c1ccccc1
InChIKey: ZKURGBYDCVNWKH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.52, ALogP 5.26, HBA 4, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIKey: DDUHZTYCFQRHIY-RBHXEPJQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.77, ALogP 2.81, HBA 6, HBD 0, PSA 71.06, QED 0.83
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(N)=O
InChIKey: BNBSCAZCQDLUDU-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.49, ALogP 5.62, HBA 1, HBD 1, PSA 43.09, QED 0.33
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(Cc2ccccc2)c1
InChIKey: HCBMHDFZMXZIFD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Tested for its ability to displace the specific binding ligand [125I]-Sar 1,lle8-AlI from rat midbrain membrane (AT2 receptor)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 505.62, ALogP 6.45, HBA 5, HBD 1, PSA 77.24, QED 0.25
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1cc(-c2ccccc2)nc2ccccc12
InChIKey: CVJHRDUVYHASOG-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 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC
InChIKey: UFBCBSNKWKPSRJ-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(N)=O
InChIKey: FATBGEAMYMYZAF-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of fatty acid amide hydrolase; range = 22-68 uM
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 281.48, ALogP 5.51, HBA 1, HBD 1, PSA 43.09, QED 0.31
Compound (SMILES): Cc1c(C(=O)N(C)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UVTSUPOGIVKNEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 476.84, ALogP 7.21, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: SWRQHHJAXCNFGU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.29, ALogP 3.92, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: PAQOLVFJAVGSLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.53, ALogP 4.1, HBA 4, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCC(c4ccccc4)CC3)ccc21
InChIKey: HNSXISBJVADGBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]prazosin from rat cortex membrane 5-hydroxytryptamine 1A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 380.56, ALogP 4.8, HBA 4, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: YCVHHBIJYZETRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 448.78, ALogP 6.56, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): Cn1c(-c2ccccc2)cc(=O)c2ccccc21
InChIKey: AFKNCQDBTBDPOQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 235.29, ALogP 3.21, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): Oc1cc(-c2ccccc2)nc2cc(Cl)ccc12
InChIKey: XQOKFGZSHRSHMK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Oc1cc(-c2ccccc2)nc2cc(F)ccc12
InChIKey: BYJCJRZLYIMEQO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ccc(Cl)cc12
InChIKey: QKTGFMIEELHDSD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccccc21
InChIKey: ZGUGWUXLJSTTMA-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: Half maximal inhibition of Prion protein PrPsc formation was assayed in ScN2a cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.43, ALogP 4.24, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1CCC2(CC1)COc1ccc(NC(=O)N3CCC(c4c[nH]c5ccc(F)cc45)CC3)cc12
InChIKey: HIBNGDNAJQHLGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.57, ALogP 5.07, HBA 3, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: YDBCEBYHYKAFRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: KNHUKKLJHYUCFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity for Human PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 242.7, ALogP 3.06, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CC1(c2ccccc2)OC(C(=O)O)=CC1=O
InChIKey: DFDGRKNOFOJBAJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Activity at GPR109b assessed as inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 218.21, ALogP 1.47, HBA 3, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](/C=C(\Cl)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: UYSKZGKEXXMLOG-BUZWNAHUSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Binding affinity to human PTH receptor expressed in OK-1 cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 4288.47
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YZXBAPSDXZZRGB-DOFZRALJSA-N
Target: Cytosolic phospholipase A2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UP65
Assay: Concentration required to inhibit human Cytosolic phospholipase A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1
InChIKey: GLGAUBPACOBAMV-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards mouse spleen cannabinoid receptor 2 in the presence of PMSF upon incubation for 15 min at 4 degree C in pH 7.4 using [3H]CP-55940
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.56, ALogP 6.41, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1N1CCN(C)CC1
InChIKey: BWSZPXLKWNGQFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 490.61, ALogP 3.44, HBA 5, HBD 3, PSA 106.93, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1N1CCN(C)CC1
InChIKey: FHMGXDNSPPUJTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.52, ALogP 3, HBA 5, HBD 4, PSA 92.86, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(O)cc1
InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 3F-Tyr-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 250000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 151.16, ALogP 1.35, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(NN1CCCCC1)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: CPZFFCWPBSKKAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 449.77, ALogP 5.63, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): c1ccc2c(C3CCNCC3)c[nH]c2c1
InChIKey: KAIRZPVWWIMPFT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 200.29, ALogP 2.63, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZPAKPRAICRBAOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme-immuno assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 254.28, ALogP 3.4, HBA 2, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(O)cc1
InChIKey: NUVBSKCKDOMJSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.18, ALogP 1.57, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): Cc1c(C(=O)Nc2ccncc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PVMDOMHQDHYEFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 457.75, ALogP 6.46, HBA 4, HBD 1, PSA 59.81, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)N2CCC(CCc3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1
InChIKey: MLYDWVQYHWPBIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.64, ALogP 4.81, HBA 4, HBD 2, PSA 63.84, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ALGPHUCTXNRLQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 424.72, ALogP 4.53, HBA 4, HBD 2, PSA 67.15, QED 0.63
Compound (SMILES): CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
InChIKey: HJUFTIJOISQSKQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.34, ALogP 3.6, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1
InChIKey: RATYOZVXDGPQTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.58, ALogP 4.34, HBA 4, HBD 2, PSA 63.84, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonist binding of N6-cyclohexyl-[3H]-adenosine to guinea pig brain
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 194.19, ALogP -1.03, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ccccc12
InChIKey: JGABMVVOXLQCKZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4cccc(F)c34)CC2)cc1N1CCN(C)CC1
InChIKey: GFTOBRDTIUVBRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.57, ALogP 4.48, HBA 4, HBD 2, PSA 63.84, QED 0.6
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ccc(F)cc12
InChIKey: YKZPWHOKZPODTO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.25, ALogP 3.75, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): CCOc1ccc(NC(C)=O)cc1
InChIKey: CPJSUEIXXCENMM-UHFFFAOYSA-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 179.22, ALogP 2.04, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: RGCVKNLCSQQDEP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 73078 nM (pChEMBL 4.139999866485596)
Descriptors: MW 403.98, ALogP 3.94, HBA 5, HBD 1, PSA 29.95, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
InChIKey: ADIMAYPTOBDMTL-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.72, ALogP 2.45, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Marchantia polymorpha
UniProt: P06402
Assay: Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 233.1, ALogP 3.09, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: MLKXDPUZXIRXEP-MFOYZWKCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.42, ALogP 4.37, HBA 2, HBD 1, PSA 60.36, QED 0.83
Compound (SMILES): c1ccoc1
InChIKey: YLQBMQCUIZJEEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 68.08, ALogP 1.28, HBA 1, HBD 0, PSA 13.14, QED 0.45
Compound (SMILES): O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl
InChIKey: IDKAXRLETRCXKS-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.14, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: FLNYLINBEZROPL-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards Tachykinin receptor 1 expressed in CHO cells using [3H][Pro9]-SP as radioligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 412.58, ALogP 5.08, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: YVGGHNCTFXOJCH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.49, ALogP 6.5, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)C4(CCN(C)CC4)CO5)cc3)c(C)c2)no1
InChIKey: XNFJKHWCJLRFLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.6, ALogP 5.63, HBA 6, HBD 1, PSA 80.49, QED 0.4
Compound (SMILES): CC12CCC(CC1=O)C2(C)C
InChIKey: DSSYKIVIOFKYAU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 152.24, ALogP 2.4, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): CCNc1nc(Cl)nc(NC(C)C)n1
InChIKey: MXWJVTOOROXGIU-UHFFFAOYSA-N
Target: Cytochrome b6-f complex subunit 4 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P00166
Assay: Inhibition of photosynthetic electron transport in Spinacia oleracea leaf thylakoids assessed as oxygen formation
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 215.69, ALogP 1.78, HBA 5, HBD 2, PSA 62.73, QED 0.8
Compound (SMILES): c1ccc2[nH]ccc2c1
InChIKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human adenosine kinase
Measurement: Kd = 3000000 nM (pChEMBL 2.5199999809265137)
Descriptors: MW 117.15, ALogP 2.17, HBA 0, HBD 1, PSA 15.79, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
InChIKey: XLONJGQDWUWWLC-ZXCMXKESSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity for cloned Y1 receptor using [125I]PYY as radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1206.46
Compound (SMILES): CN1CCC2(CC1)COc1ccc(NC(=O)NCCN3CCC(c4c[nH]c5cc(F)ccc45)CC3)cc12
InChIKey: HCDXKCGDMXPSKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 505.64, ALogP 4.66, HBA 4, HBD 3, PSA 72.63, QED 0.47
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3)nc1)CC2
InChIKey: GYCWCSSBHBSLLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 430.39, ALogP 4.89, HBA 5, HBD 1, PSA 76.58, QED 0.64
Compound (SMILES): CCCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: QKJLDOBXDUVGEE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Compound was evaluated for the effect on Cholesterol O-Acyltransferase (ACAT) in intestinal microsomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.58, ALogP 7.56, HBA 1, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc3c(c(-c4cccnc4)c1)OCC3)CC2
InChIKey: SXBHICYVWPUTOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 455.44, ALogP 5.31, HBA 4, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Cl)c(-c3cccnc3)c1)CC2
InChIKey: QODRLEBXZLZSBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.84, ALogP 6.02, HBA 3, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(-c3cccnc3)cc1)CC2
InChIKey: XMPCLHRCNNVLNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Cl)c(-c3cnccc3C)c1)CC2
InChIKey: JPJZJSNUFFGCEC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.87, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C(C)(C)C)c(-c3cccnc3)c1)CC2
InChIKey: NDJFLWVVLZIUKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 469.51, ALogP 6.67, HBA 3, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): CCCCCC(O)CCC1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: DKYQJTXTKSMTHK-FGLZHOHTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 662.74, ALogP 5.49, HBA 5, HBD 6, PSA 177.69, QED 0.12
Compound (SMILES): O=C(O)CCSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: GYDHQUSXESKSIV-FCRBFTOGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 391.53, ALogP 3.13, HBA 4, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): O=C(O)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: AFVYXQHLVZPGPW-NBGZVGPFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 377.51, ALogP 2.74, HBA 4, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: ROZXAOHUYCQNLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 337.3, ALogP 3.7, HBA 3, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3c(F)cccc3F)c1)CC2
InChIKey: NIHPOZNNOSDBPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.38, ALogP 5.65, HBA 3, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1)CC2
InChIKey: QAHSLFRXUDDOIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): COC(=O)C1C(c2ccc(/C=C\Br)cc2)CC2CCC1N2C
InChIKey: QRRDJSMVPRYYBA-KTKRTIGZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity against human norepinephrine transporter in human embryonic kidney cell line by using [125I]-RTI-55 radioligand
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.28, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COCc1cccc(CC(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: ASGXLBAYRUCXJB-HZGHLMDASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 403.52, ALogP 3.32, HBA 4, HBD 2, PSA 87.07, QED 0.39
Compound (SMILES): CCCCCC(O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-ZYDVLUBLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(C)c(-c3cnccc3C)c1)CC2
InChIKey: CBYNVWMUBJNWTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 441.45, ALogP 5.99, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3c(C)ccnc3C)c1)CC2
InChIKey: BWXWMZPAKOINJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 441.45, ALogP 5.99, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3C)c1)CC2
InChIKey: HHPRAHDTAYRIFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.43, ALogP 5.68, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: CKFBIYVXNYYXAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.29, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: JWYPJSNXPZTEHL-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 383.5, ALogP 2.45, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): O=C1CC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSCc1nn[nH]n1
InChIKey: RYDCYDHZIZMYHC-NBGZVGPFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 401.54, ALogP 2.36, HBA 6, HBD 2, PSA 95, QED 0.44
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3ccncc3)c1)CC2
InChIKey: UIOUZAKDFIQYKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 414.39, ALogP 4.77, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3cnccc3C)c1)CC2
InChIKey: CNYCTYLQOYVVNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 428.41, ALogP 5.07, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): COC(=O)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: MUBZHMHTJMLOHH-WZUSVKQHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 391.53, ALogP 2.82, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cnccc3C)c1)CC2
InChIKey: VSGPZSVKVXFLOY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.43, ALogP 5.68, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccccn3)c1)CC2
InChIKey: RHSKPMJDUUCLAL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of heterologously expressed human cytochrome P450 1A2.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.4, ALogP 5.37, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1)CC2
InChIKey: SCUPRUBSMMOZTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 429.47, ALogP 6.08, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): CCCCCC(O)/C=C/[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-LRTHXSJKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C1CCCCC1
InChIKey: RSHHWIMRRJFJJN-GJOXONGWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 351.49, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C1(c2ccccc2)CC1
InChIKey: DVDIXSPSNQPVNX-QHYGYJHXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.5, ALogP 3.66, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIKey: UZCVIBSSODXGNY-XIFFAYIDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 359.47, ALogP 3.17, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(Cl)cc1)C2
InChIKey: AAEKULYONKUBOZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- 5-HT uptake in Serotonin transporter using serotonin uptake assay in rat midbrain tissue
Measurement: Ki = 390.68 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.87, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2
InChIKey: IBOZZWGMZPMXBO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity against human norepinephrine transporter in human embryonic kidney cell line by using [3H]-nisoxatine radioligand
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: SIIICDNNMDMWCI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)C1C(c2ccc(C=C(Br)Br)cc2)CC2CCC1N2C
InChIKey: NVNZDUXXKQYTHC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity against human norepinephrine transporter in human embryonic kidney cell line by using [125I]-RTI-55 radioligand
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 443.18, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): COC(=O)C1C(c2ccc(/C=C\I)cc2)CC2CCC1N2C
InChIKey: ABXUYGWOEIXKBD-KTKRTIGZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity against human norepinephrine transporter in human embryonic kidney cell line by using [125I]-RTI-55 radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 411.28, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
InChIKey: CBQGYUDMJHNJBX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35811
Assay: The compound was evaluated for agonist activity against phospholipase C coupled recombinant rat P2Y purinoceptor 4 (P2Y4)
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 507.18, ALogP -1.63, HBA 14, HBD 7, PSA 279.13, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Displacement of FP-Probe from N-terminal His-tagged full length recombinant human HSET incubated for 2 hrs by fluorescence polarization based competitive binding assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.2, ALogP -1.75, HBA 12, HBD 6, PSA 232.6, QED 0.28