lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: AWRSFYZUXOPKGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 244.3, ALogP 1.38, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): Cc1occc(=O)c1O
InChIKey: XPCTZQVDEJYUGT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 126.11, ALogP 0.65, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): CCCCOCc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: XEJJIPLFLDZYDR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 286.38, ALogP 2.55, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: OHYPUALOABANKC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 272.35, ALogP 2.41, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): Oc1cc(O)c2cc(-c3ccc(O)c(F)c3)sc2c1
InChIKey: FHRLXXNPJFFTRA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.29, ALogP 3.82, HBA 4, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(O)c3)sc2c1
InChIKey: YOQBIOFOMPHWKI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 258.3, ALogP 3.69, HBA 4, HBD 3, PSA 60.69, QED 0.58
Compound (SMILES): Oc1ccc(-c2cc3ccc(O)cc3s2)cc1
InChIKey: MDGWZLQPNOETLH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human recombinant Estrogen receptor beta.
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 242.3, ALogP 3.98, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
InChIKey: DYYZXRCFCVDSKD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.47, ALogP 4.23, HBA 7, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): CCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: JBQZDFMQAURRMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 301.44, ALogP 2.99, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): COc1cc(OC)cc(N2C3CCC2CC(c2cnc(N)nc2N)C3)c1
InChIKey: JGPAZLDJBCRUKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 355.44, ALogP 2.57, HBA 7, HBD 2, PSA 99.52, QED 0.87
Compound (SMILES): CC(=O)c1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: OMWHRKOJZOAICL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.34, ALogP 4.18, HBA 4, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): Oc1cccc(-c2cc3ccc(O)cc3s2)c1
InChIKey: LKYACRQMMKQRSQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 242.3, ALogP 3.98, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: QADHLRWLCPCEKT-LOVVWNRFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity at AR
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): C=Cc1ccccc1
InChIKey: PPBRXRYQALVLMV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 104.15, ALogP 2.33, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(C(=O)Cc2cccc(-c3ccccn3)c2)CC1=O
InChIKey: KRMYDWCAHQJBOD-HEVIKAOCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Human cathepsin B
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 709.84, ALogP 4.27, HBA 9, HBD 2, PSA 143.31, QED 0.21
Compound (SMILES): CCCc1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: DAYMYZZIEYQKPM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 284.38, ALogP 4.93, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CCc1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: ARGUEPADMHUSFC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 270.35, ALogP 4.54, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): COCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: RBGDXCYSDUHWLX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 274.32, ALogP 1.26, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CC(O)CO
InChIKey: DNIAPMSPPWPWGF-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.1, ALogP -0.64, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): Nc1ncc(Cc2cccc(O)c2)c(N)n1
InChIKey: QBQBQHCSEMOJAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 216.24, ALogP 0.94, HBA 5, HBD 3, PSA 98.05, QED 0.69
Compound (SMILES): COCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: IPNRBRMBXBDEFP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.32, ALogP 1.26, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): Oc1ccc2cc(-c3ccccc3)sc2c1
InChIKey: BTCAHHDEULKYID-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 226.3, ALogP 4.27, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Cc1cc(-c2cc3c(O)cc(O)cc3s2)ccc1O
InChIKey: JBURDFWPYJNVPN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 272.32, ALogP 3.99, HBA 4, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): CCCCOCCO
InChIKey: POAOYUHQDCAZBD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 118.18, ALogP 0.8, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIKey: UXIGZRQVLGFTOU-VQXQMPIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against purified recombinant human renin
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 630.85, ALogP 3.1, HBA 7, HBD 5, PSA 161.48, QED 0.2
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: XHEFDIBZLJXQHF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition of OATP2B1 mediated DBF uptake using DBF as fluorescent substrate incubated for 2 mins by BCA assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CCCN(C/C=C/I)C1CCc2cccc(O)c2C1
InChIKey: QBXHUZJZYDSLRH-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor by the displacement of [125I]trans-8-OH-PIPAT in membrane homogenates of hippocampal tissue of rat brain
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: The ability to inhibit [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striata
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): O=C(O)C(S)C(S)C(=O)O
InChIKey: ACTRVOBWPAIOHC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 182.22, ALogP -0.25, HBA 4, HBD 4, PSA 74.6, QED 0.45
Compound (SMILES): O=C(O)CNc1ccccc1C(=O)O
InChIKey: PJUXPMVQAZLJEX-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 195.17, ALogP 0.88, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCC(c2ccccc2)C1
InChIKey: ILQNTXCJQDSEDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 of rat striatum using [3H]raclopride
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 334.46, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIKey: QFAADIRHLBXJJS-ZAZJUGBXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Effect of inhibitor structure on the slow binding inhibition of aminopeptidase M was determined and Ki* was reported which is obtained by the equation Ki[k4/(k3 + k4)]
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.56, ALogP -0.95, HBA 7, HBD 7, PSA 208.15, QED 0.17
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2Cl)cc1
InChIKey: RIYWMJMELHHCTR-KBXCAEBGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.91, ALogP 1.94, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OSLVNNRVAWCDKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 464.56, ALogP 4.96, HBA 4, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: PSBXDOYFPJDNNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 430.59, ALogP 4.53, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: ODRYSCQFUGFOSU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 605.1, ALogP 6.35, HBA 8, HBD 2, PSA 111.03, QED 0.21
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccc(F)cc2)C1
InChIKey: LIWHJGHRCCCSFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 of rat striatum using [3H]raclopride
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.49, ALogP 3.24, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BIXYYZIIJIXVFW-UUOKFMHZSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(O)c2)cs1
InChIKey: KLVFDMVKNCAXRG-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against Serine protease chymotrypsin (no observable inhibition at this screening concentration)
Measurement: Ki > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 347.49, ALogP 4.25, HBA 6, HBD 3, PSA 82.99, QED 0.37
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2c[nH]cn2)C[C@@H]1OCc1ccccc1
InChIKey: WOIHTIAABRGFIJ-SYEZAVJTSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity for human receptor subtype hSSTR4.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 562.71, ALogP 4.88, HBA 7, HBD 3, PSA 116.64, QED 0.16
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccc(Cl)cc2)C1
InChIKey: IATFGLZNNVFTIY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 of rat striatum using [3H]raclopride
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 418.95, ALogP 3.75, HBA 4, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against mammalian Aminopeptidase N (APN)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UGSOOPFHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: QUVZKDZYEOYGKV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 550.76, ALogP 5.98, HBA 6, HBD 1, PSA 96.92, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: USUMXADKOISKIL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.71, ALogP 5.2, HBA 6, HBD 1, PSA 96.92, QED 0.1
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-VMHWWVBCSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity for human receptor subtype hSSTR4.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-SRWPCTQNSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity for human receptor subtype hSSTR4.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): NC(=O)/N=N/C(N)=O
InChIKey: XOZUGNYVDXMRKW-AATRIKPKSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 116.08, ALogP -0.4, HBA 2, HBD 2, PSA 110.9, QED 0.42
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1
InChIKey: ZKHUZIGQNHJVGZ-WEVVVXLNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory concentration against Adenosine A1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.01, ALogP 7.68, HBA 5, HBD 0, PSA 52.83, QED 0.23
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
InChIKey: OTXSDJOFSVUWCT-FZCXESBVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity for human receptor subtype hSSTR4.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 572.75, ALogP 6.16, HBA 6, HBD 2, PSA 87.96, QED 0.15
Compound (SMILES): Cc1ccccc1-c1cc(C(OCc2ccccc2)c2cncn2C)ccc1C#N
InChIKey: WNWCSJWUFYSYRF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.49, ALogP 5.57, HBA 4, HBD 0, PSA 50.84, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: NNGCXJPRHBHODU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: In vitro binding affinity to rat Dopamine receptor D4 measured by displacement of the radioligand [3H]spiperone
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Fc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HNCAIEASLRMRKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity to human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2759.7 nM (pChEMBL 5.559999942779541)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): COc1cc2c(Sc3cc(OC)c(OC)c(OC)c3)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: GMNFTSXERCOCMB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit renal vascular smooth muscle cells expressing the endothelin B receptor.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 553.59, ALogP 5.31, HBA 10, HBD 1, PSA 106.84, QED 0.28
Compound (SMILES): COc1cccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)c1
InChIKey: HFUGBKCICWUZIJ-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against Serine protease chymotrypsin (no observable inhibition at this screening concentration)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.52, ALogP 4.55, HBA 6, HBD 2, PSA 71.99, QED 0.4
Compound (SMILES): COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O.[Cl-]
InChIKey: VVEPUJCLNRDIEQ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 244 nM (pChEMBL 6.61299991607666)
Descriptors: MW 350.39, ALogP 3.7, HBA 4, HBD 1, PSA 51.8, QED 0.45
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc3c(c2)OCO3)cs1
InChIKey: ONJMNFUCIIFBMG-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue plasminogen activator
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.5, ALogP 4.27, HBA 7, HBD 2, PSA 81.22, QED 0.4
Compound (SMILES): CO[C@@H]1O[C@H](COCCCCCN)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: AFZZYNSWDWCNIN-IZDBAANZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity for human receptor subtype hSSTR4.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 549.71, ALogP 5.26, HBA 7, HBD 1, PSA 81.4, QED 0.23
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain corpus striatal preparations using [3H]spiperone
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC3CCN(Cc5ccccc5)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: GQMFUALQPLOONU-QIXIFPRPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 572.66, ALogP 4.37, HBA 9, HBD 2, PSA 98.72, QED 0.4
Compound (SMILES): OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: GGUSQTSTQSHJAH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Tested for the NMDA antagonist activity using a functional assay, by protection of cultured hippocampus neurons from the toxic effects of extracellularly applied glutamate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.86, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1cc([S+](C)[O-])ccc1-c1nc2cccnc2[nH]1
InChIKey: XMFCOYRWYYXZMY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.34, ALogP 2.37, HBA 4, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: MQDDTALXSBQTQP-DTXPUJKBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity against human cathepsin D
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 754.9, ALogP 0.93, HBA 9, HBD 4, PSA 175.48, QED 0.12
Compound (SMILES): CC(COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75751
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.25 uM) in OCT3-expressing HEK293 cells
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: ZSDSQXJSNMTJDA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.28, ALogP 4.15, HBA 5, HBD 0, PSA 89.52, QED 0.55
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: MCPROACZLSAAPY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 208.22, ALogP -0.17, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: APGQPPIXNOCMOK-SVBPBHIXSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity measured against papain.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 582.7, ALogP 3.47, HBA 7, HBD 4, PSA 151.93, QED 0.24
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: QAOAOVKBIIKRNL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIKey: DFHAXXVZCFXGOQ-UHFFFAOYSA-K
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P04293
Assay: Inhibition of HSV-1 DNA polymerase in HSV-1 C42 plaque reduction assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 126, ALogP -0.16, HBA 2, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: HDMHBHNRWDNNCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 308.36, ALogP 0.96, HBA 6, HBD 2, PSA 84.32, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1
InChIKey: AWQLTDUXGVCRBV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of ERBB2 receptor kinase in MDA-MB-453 cells.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 304.35, ALogP 3.81, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O
InChIKey: YOOVTUPUBVHMPG-LODYRLCVSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of human erythrocytes ADA assessed as equilibrium dissociation constant by measuring reduction in formation of inosine using adenosine as substrate
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 284.27, ALogP -2.21, HBA 9, HBD 5, PSA 132.36, QED 0.42
Compound (SMILES): Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3nc4cc(F)ccc4s3)c2)cc1
InChIKey: DXTYGLAQRALLEG-LFYBBSHMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory concentration against Adenosine A1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 7.23, HBA 6, HBD 0, PSA 52.83, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Average Binding Constant for HCK; NA=Not Active at 10 uM
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.34
Compound (SMILES): N#Cc1ccc([C@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-CQSZACIVSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 by cell-based assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: WZJFKVHMXBGZBQ-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant ACE N domain
Measurement: Ki = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 422.48, ALogP 2.45, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1F
InChIKey: FOTRTWXNJQSQJS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Binding affinity against beta-1 adrenergic receptor in guinea pig cerebral cortical membranes by displacement of Dihydro-[3H]-alprenolol
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): Nc1ncc(Cc2cccc(CO)c2)c(N)n1
InChIKey: LFEJRVMXZUZEDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 230.27, ALogP 0.72, HBA 5, HBD 3, PSA 98.05, QED 0.72
Compound (SMILES): CCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: RNZGHILIUCETNY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 328.46, ALogP 3.97, HBA 5, HBD 2, PSA 87.05, QED 0.64
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-LJQANCHMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.48, ALogP 1.61, HBA 8, HBD 5, PSA 178.97, QED 0.27
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIKey: NPAGDVCDWIYMMC-IZPLOLCNSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 274.4, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1
InChIKey: DHMLNZRDVQLQBB-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 542.42, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): NCC(O)c1cc(O)c(O)cc1F
InChIKey: SBUQBFTXTZSRMH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]dihydroalprenolol from adrenergic beta 1 receptor of rat cerebral cortical membranes
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: ZWQLWJWDJCCGFN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 300.41, ALogP 3.19, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1
InChIKey: HQXBYBOVCDPXCB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 260.3, ALogP 1.25, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIKey: FLVRDMUHUXVRET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Escherichia coli AmpC beta lactamase using relaxed assay conditions in presence of 0.00001% Triton X-100 detergent
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.8, ALogP 5.35, HBA 3, HBD 2, PSA 62.32, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: UCKHICKHGAOGAP-UONOGXRCSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.23, ALogP 4.13, HBA 3, HBD 4, PSA 90.46, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1
InChIKey: YJZYDPRMWYWYCG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 3.7, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
InChIKey: KNBSYZNKEAWABY-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in human 1321N1 cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
InChIKey: SBPRIAGPYFYCRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition concentration against [3H]5-HT uptake by human serotonin transporter in JAR cells
Measurement: IC50 > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: VBPPNJCVXGAZDD-PMACEKPBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Human cathepsin B
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.62, ALogP 2.51, HBA 7, HBD 2, PSA 138.68, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: HTUBKQUPEREOGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR tyrosine kinase activity
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): O=C1CN2Cc3c(ccc(Cl)c3Cl)N=C2N1
InChIKey: OTBXOEAOVRKTNQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.09, ALogP 1.93, HBA 3, HBD 1, PSA 44.7, QED 0.77
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DKJBZYCGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: AJAZMOFONMJGNP-WMZOPIPTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 500.58, ALogP 2.02, HBA 7, HBD 3, PSA 147.47, QED 0.36
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2988.26 nM (pChEMBL 5.53000020980835)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.46
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RPMBYDYUVKEZJA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): c1ccc2c(CC3=NCCN3)cccc2c1
InChIKey: CNIIGCLFLJGOGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: WDAXQFXYXWPELC-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 548.73, ALogP 4.07, HBA 4, HBD 0, PSA 74.76, QED 0.19
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: ODZBBRURCPAEIQ-PIXDULNESA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 333.14, ALogP -0.46, HBA 6, HBD 3, PSA 104.55, QED 0.69
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
InChIKey: WYWIFABBXFUGLM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity towards rat clonal Alpha-1D adrenergic receptor
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 260.38, ALogP 2.85, HBA 3, HBD 2, PSA 44.62, QED 0.86
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
InChIKey: BFCRRLMMHNLSCP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii Dihydrofolate Reductase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 339.19, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: WSWJIZXMAUYHOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 334.38, ALogP 1.27, HBA 8, HBD 2, PSA 114.74, QED 0.69
Compound (SMILES): Cc1cc(O)ccc1-c1cc2ccc(O)cc2s1
InChIKey: MEZBNKOGRFVYOF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor alpha.
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 256.33, ALogP 4.29, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CCCCCCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: CIFOWUCVXDSKSU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)
Measurement: Ki = 196.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 314.43, ALogP 3.58, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): NCC(O)COc1cccc2ccccc12
InChIKey: ZFMCITCRZXLMDJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at TAE expressed in human HEK293T cells coexpressing human full-length TLX/Gal4-VP 16 assessed as renilla luciferase reporter activity incubated for 14 hrs by Dual-glo luciferase
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 217.27, ALogP 1.54, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): CCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: FBTWFHMLKCKSPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.41, ALogP 3.19, HBA 5, HBD 2, PSA 87.05, QED 0.73
Compound (SMILES): CCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: WHVMKGLHPRGZHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 272.35, ALogP 2.41, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): COCc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: AWRSFYZUXOPKGI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 244.3, ALogP 1.38, HBA 5, HBD 2, PSA 87.05, QED 0.85
Compound (SMILES): Cc1occc(=O)c1O
InChIKey: XPCTZQVDEJYUGT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 126.11, ALogP 0.65, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): CCCCOCc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: XEJJIPLFLDZYDR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 286.38, ALogP 2.55, HBA 5, HBD 2, PSA 87.05, QED 0.76