lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: YPFNACALNKVZNK-MFNIMNRCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 1132.32
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): COc1cc(CCN)c(OC)cc1Br
InChIKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 260.13, ALogP 1.97, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19969
Assay: Inhibition of [3H]flunitrazepam binding to high affinity GABA-A receptor of rat hippocampal membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): c1ccc(-c2c[nH]c(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: YLPJQEDKFKCTSE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration of compound required against human Dopamine D4.2 receptor
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 317.44, ALogP 4, HBA 2, HBD 1, PSA 22.27, QED 0.79
Compound (SMILES): O=C(O)C(O)c1ccco1
InChIKey: RTLDJXGEOSVJEX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 142.11, ALogP 0.4, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): Nc1cccc2ccccc12
InChIKey: RUFPHBVGCFYCNW-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 1200000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 143.19, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.56
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 381.51
Compound (SMILES): COc1cc(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)cc(OC)c1OC
InChIKey: PBZONEKKFAKAJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 394.39, ALogP 1.47, HBA 10, HBD 2, PSA 140.4, QED 0.49
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl
InChIKey: DJRKCQFSAXVEED-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.2, ALogP 3.25, HBA 4, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: IRYFCWPNDIUQOW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: pKi value against rat Dopamine receptor D2.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 356.44, ALogP 3.62, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: RCSLUNOLLUVOOG-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition single mutant of HIV-1 RT (Y181C)
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.88, ALogP 4.52, HBA 3, HBD 1, PSA 23.96, QED 0.65
Compound (SMILES): C#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: VOPNYIHLMCVSPL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration of compound required against human Dopamine D4.2 receptor
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 265.36, ALogP 2.32, HBA 2, HBD 1, PSA 22.27, QED 0.86
Compound (SMILES): N#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: IKBANCXZZJPIEB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration of compound required against human Dopamine D4.2 receptor
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
InChIKey: QDMAKDIDFJTXEL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)noc1C1CCN(CCc2ccccc2)CC1
InChIKey: CCWCGSVNRVVPNM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21
InChIKey: MDIRLWZOKMHIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with V108I (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 356.32, ALogP 5.31, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OOEUHRGMLFVKQO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.28, ALogP 3.49, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: RRWSNCZYJCOEFX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.29, ALogP 4.5, HBA 5, HBD 3, PSA 105.82, QED 0.58
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-BKBNBNODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: DNCAZYRLRMTVSF-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 209.2, ALogP 0.64, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
InChIKey: VPPJLAIAVCUEMN-GFCCVEGCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydrase assay
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 250.3, ALogP 0.45, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: QAICPHMNUHNDMC-WUHBCXKYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 368.43, ALogP 0.92, HBA 5, HBD 2, PSA 92.86, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit cell line with SCF (kit-ligand)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: VOPNWXZDJKCCRE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Compound was evaluated for its concentration required to inhibit the rat liver F16BPase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)C(OC)=C3O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C
InChIKey: FJZWVTQJLJAQAE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.5, ALogP 3.3, HBA 12, HBD 4, PSA 187.17, QED 0.35
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): COc1cc(CCN)c(OC)cc1Br
InChIKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of (+/-)-[125I]DOI from human cloned 5HT2A receptor
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 260.13, ALogP 1.97, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19969
Assay: Inhibition of [3H]flunitrazepam binding to alpha-5 GABA-A receptor of rat hippocampal membranes
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): c1ccc(-c2c[nH]c(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: YLPJQEDKFKCTSE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 317.44, ALogP 4, HBA 2, HBD 1, PSA 22.27, QED 0.79
Compound (SMILES): O=C(O)C(O)c1ccco1
InChIKey: RTLDJXGEOSVJEX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 142.11, ALogP 0.4, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): COc1cc(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)cc(OC)c1OC
InChIKey: PBZONEKKFAKAJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 1119.95 nM (pChEMBL 5.949999809265137)
Descriptors: MW 394.39, ALogP 1.47, HBA 10, HBD 2, PSA 140.4, QED 0.49
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl
InChIKey: DJRKCQFSAXVEED-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.2, ALogP 3.25, HBA 4, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: RCSLUNOLLUVOOG-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.88, ALogP 4.52, HBA 3, HBD 1, PSA 23.96, QED 0.65
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
InChIKey: QDMAKDIDFJTXEL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21
InChIKey: MDIRLWZOKMHIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with V179D (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 356.32, ALogP 5.31, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OOEUHRGMLFVKQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.28, ALogP 3.49, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: RRWSNCZYJCOEFX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated Fibroblast growth factor receptor 1.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.29, ALogP 4.5, HBA 5, HBD 3, PSA 105.82, QED 0.58
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
InChIKey: VPPJLAIAVCUEMN-GFCCVEGCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydrase assay
Measurement: Ki = 3713 nM (pChEMBL 5.429999828338623)
Descriptors: MW 250.3, ALogP 0.45, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit D816V cell line
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: High binding affinity towards human dopamine receptor 2 (long) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9449.41 nM (pChEMBL 5.025000095367432)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: VOPNWXZDJKCCRE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Compound was evaluated for its concentration required to inhibit the porcine kidney F16BPase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)C(OC)=C3O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C
InChIKey: FJZWVTQJLJAQAE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 520.5, ALogP 3.3, HBA 12, HBD 4, PSA 187.17, QED 0.35
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): COc1cc(CCN)c(OC)cc1Br
InChIKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of (+/-)-[125I]DOI from rat cloned 5HT2A receptor
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 260.13, ALogP 1.97, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19969
Assay: Inhibition of [3H]flunitrazepam binding to alpha5 GABA-A receptor of rat hippocampal membranes
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): c1ccc(-c2c[nH]c(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: YLPJQEDKFKCTSE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 317.44, ALogP 4, HBA 2, HBD 1, PSA 22.27, QED 0.79
Compound (SMILES): O=C(O)C(O)c1ccco1
InChIKey: RTLDJXGEOSVJEX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 142.11, ALogP 0.4, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): COc1cc(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)cc(OC)c1OC
InChIKey: PBZONEKKFAKAJA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.39, ALogP 1.47, HBA 10, HBD 2, PSA 140.4, QED 0.49
Compound (SMILES): CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: RCSLUNOLLUVOOG-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 321.88, ALogP 4.52, HBA 3, HBD 1, PSA 23.96, QED 0.65
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
InChIKey: QDMAKDIDFJTXEL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine D3 receptor
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21
InChIKey: MDIRLWZOKMHIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with Y181C (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 356.32, ALogP 5.31, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 cells
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OOEUHRGMLFVKQO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards cloned human Dopamine receptor D3 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 418.28, ALogP 3.49, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: RRWSNCZYJCOEFX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.29, ALogP 4.5, HBA 5, HBD 3, PSA 105.82, QED 0.58
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
InChIKey: VPPJLAIAVCUEMN-GFCCVEGCSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant CA13 by stopped flow CO2 hydrase assay
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 250.3, ALogP 0.45, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Average Binding Constant for FRK; NA=Not Active at 10 uM
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Low binding affinity towards human dopamine receptor 3 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenates by fluorophotometer
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: VOPNWXZDJKCCRE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)C(OC)=C3O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C
InChIKey: FJZWVTQJLJAQAE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 520.5, ALogP 3.3, HBA 12, HBD 4, PSA 187.17, QED 0.35
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): COc1cc(CCN)c(OC)cc1Br
InChIKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor expressed in NIH3T3 cells assessed as stimulation of phospholipase C-mediated IP production
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 260.13, ALogP 1.97, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to GABAA alpha-3-beta-3-gamma-2 receptor
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C(O)C(O)c1ccco1
InChIKey: RTLDJXGEOSVJEX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 142.11, ALogP 0.4, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
InChIKey: QDMAKDIDFJTXEL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21
InChIKey: MDIRLWZOKMHIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with Y188C (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 356.32, ALogP 5.31, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OOEUHRGMLFVKQO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards cloned human Dopamine receptor D4 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 418.28, ALogP 3.49, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: RRWSNCZYJCOEFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.29, ALogP 4.5, HBA 5, HBD 3, PSA 105.82, QED 0.58
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
InChIKey: VPPJLAIAVCUEMN-GFCCVEGCSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by stopped flow CO2 hydrase assay
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 250.3, ALogP 0.45, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Average Binding Constant for STK17A; NA=Not Active at 10 uM
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Low binding affinity towards human dopamine receptor 4.4 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: VOPNWXZDJKCCRE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COC(=O)c1nc(-c2ccc3c(n2)C(=O)C(=N)C(OC)=C3O)c(N)c(-c2ccc(OC)c(OC)c2O)c1C
InChIKey: FJZWVTQJLJAQAE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.5, ALogP 3.3, HBA 12, HBD 4, PSA 187.17, QED 0.35
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): O=C(O)C(O)c1ccco1
InChIKey: RTLDJXGEOSVJEX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 142.11, ALogP 0.4, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
InChIKey: QDMAKDIDFJTXEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43