lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: KBDJGOANWVXJGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 202.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 344.35, ALogP 1.69, HBA 5, HBD 2, PSA 119.47, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AGZMQTIIZFXACL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.37, ALogP 1.04, HBA 6, HBD 2, PSA 149.47, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: HQMMKFBZUNKWAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 372.4, ALogP 1.41, HBA 5, HBD 2, PSA 119.47, QED 0.66
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1
InChIKey: RCKMWOKWVGPNJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
InChIKey: NMARPFMJVCXSAV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate Reductase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 353.43, ALogP 2.82, HBA 7, HBD 2, PSA 101.21, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: USGGSIVMQBZIHX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 330.36, ALogP 1.27, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WUUGFSXJNOTRMR-IOSLPCCCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 297.34, ALogP -0.61, HBA 9, HBD 3, PSA 119.31, QED 0.69
Compound (SMILES): Cc1c(CNc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: SOEDHSVWTZWFIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): Cc1c(CSc2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: UXHWDAJRTNZWPO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 331.83, ALogP 3.44, HBA 6, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: XFYVUTWRZYOMNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 243.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 358.38, ALogP 1.37, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIKey: IMNTVVOUWFPRSB-JWQCQUIFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: The concentration required for 50% inhibition of Acyl coenzyme A:cholesterol acyltransferase activity was measured at the dosage by using microsomal ACAT assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.51, ALogP 5.43, HBA 3, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): CCC(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: WJVLEIDMFWNIAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 307.44, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.3, ALogP 2.97, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): N[C@@H](CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: KBJZPNMDKSNLIZ-QMMMGPOBSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of KMO in rat brain homogenates using kynurenine as substrate measured after 5 to 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): NC(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: KBJZPNMDKSNLIZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Tested for inhibitory activity against Kynurenine 3-hydroxylase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 238.2, ALogP 0.58, HBA 5, HBD 2, PSA 123.53, QED 0.44
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: IEFYZYNWWLPCJV-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against dipeptidylpeptidase IV.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.54, ALogP 2.28, HBA 6, HBD 2, PSA 101.73, QED 0.67
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C(c2ccccc2)C1
InChIKey: MIBJALISUVUJMQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: relative affinity against Dopamine receptor D3 in ventral striatum using [3H](+)-7-OH-DPAT as radioligand
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 276.38, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): COc1ccccc1CNC[C@@H](C)n1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: HCBZABVVDVASTO-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity at human GnRH receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 553.58, ALogP 4.82, HBA 7, HBD 1, PSA 74.49, QED 0.3
Compound (SMILES): COc1ccc(C)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: CBEJYUZNCXVSSY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.39, ALogP 2.43, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): Cc1ccc(C)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: IWWBRNDEGOVCTK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 308.39, ALogP 2.73, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): O=C(O)C1CN(CCCP(=O)(O)O)CCN1
InChIKey: CUVGUPIVTLGRGI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity towards Ionotropic glutamate receptor kainate using [3H]-kainic acid as radioligand; Inactive
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 252.21, ALogP -1.09, HBA 4, HBD 4, PSA 110.1, QED 0.46
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NC3CCCC3)c2=O)c1F
InChIKey: XTOLERVEHAIVDS-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 501.55, ALogP 4.38, HBA 6, HBD 1, PSA 65.26, QED 0.5
Compound (SMILES): NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: WOCXQMCIOTUMJV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.19, ALogP 0.42, HBA 6, HBD 1, PSA 132.38, QED 0.47
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3ccccc3)c2=O)c1F
InChIKey: OGZRDFCFZJLDGT-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 523.56, ALogP 4.64, HBA 6, HBD 1, PSA 65.26, QED 0.35
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: LRANACXXEDNIGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 370.41, ALogP 2.14, HBA 9, HBD 3, PSA 130.43, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: LPEPZBJOKDYZAD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)cc3)cnc2n1
InChIKey: LBAODZYBBOYEOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): Cc1c(CN(C)c2cccc3c2CCCC3)cnc2nc(N)nc(N)c12
InChIKey: RQBYJPVEDCXUAJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.45, ALogP 3.01, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KEFCIQSZJXXOLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 228.27, ALogP 0.68, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by fluorescence spectrum analysis
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
InChIKey: HRSHKKZSYXXUHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against Human dihydrofolatereductase (hDHFR)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21.[Cl-]
InChIKey: OEWOVUKXJDRRPE-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Scatchard analysis at concentration of the 3 uM :Apparent affinity constant (Kd) against tachykinin receptor 1
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.57, ALogP 5.24, HBA 4, HBD 0, PSA 37.83, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1
InChIKey: WXGMACVQSZVIDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 326.4, ALogP 0.81, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: FOOYRJIJNYBGIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 312.37, ALogP 1.13, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LSESMKFQZCLEEO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.28, ALogP 3.01, HBA 3, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccccc2)cc1
InChIKey: CQMWNAHSFVPGJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 319.39, ALogP 1.7, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: LYBWGROBJJXCJJ-VYIIXAMBSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Compound was evaluated for its inhibitory activity against the Caspase-9 enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.39, ALogP 1.44, HBA 5, HBD 3, PSA 121.8, QED 0.56
Compound (SMILES): CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: KKMWDWUZXFYKLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.44, ALogP 2.91, HBA 8, HBD 3, PSA 121.2, QED 0.58
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: LRGMTNWEQDFLBH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(C)=O)c1O
InChIKey: ZOLCKIDHVSAZBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transcriptional activation by human PPAR delta
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.96, ALogP 5.39, HBA 5, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12
InChIKey: KAPDPGZDHUCILF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity for Human PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 495.04, ALogP 7.89, HBA 4, HBD 1, PSA 59.67, QED 0.17
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLUHGBAGRVFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PKOFBDHYTMYVGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 214.25, ALogP 0.29, HBA 3, HBD 2, PSA 89.26, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XCGMCYYUHKUQTO-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VGYAUYNBRQPION-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 276.32, ALogP 1.59, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(=O)CC)c1O
InChIKey: MMUPKVYIRSGJIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transcriptional activation by human PPAR delta
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.98, ALogP 5.78, HBA 5, HBD 2, PSA 83.83, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: KYCGMLPXHVMDAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from microsomes at 20 degree C
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 268.22, ALogP 0.83, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): Cc1c(CNc2cccc3c2CCCC3)cnc2nc(N)nc(N)c12
InChIKey: SVTGPTKXKFCHJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.43, ALogP 2.99, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1ccc(C(F)(F)F)cc1N(C)Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: FUGFIYPWJLQXJO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.39, ALogP 3.16, HBA 7, HBD 2, PSA 103.18, QED 0.7
Compound (SMILES): CCOc1ccc(OCC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZUXUBCJQFVWMFT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.47, ALogP 2.93, HBA 8, HBD 2, PSA 112.41, QED 0.64
Compound (SMILES): COc1cc(OC)cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: RDQGYDXYMFVTRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
InChIKey: RONZFRBULXXYSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
InChIKey: BLXKKGXDOHABAI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VVHPZBGPXIXCQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 242.3, ALogP 0.93, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZQNHPPBUHNMQIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 242.3, ALogP 1.07, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transcriptional activation by human PPAR delta
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(/C(CC)=N/O)c1O
InChIKey: JLVVAYSKHQLKES-NCELDCMTSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transcriptional activation by human PPAR delta
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466, ALogP 5.77, HBA 6, HBD 3, PSA 99.35, QED 0.12
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KGBTVIQRHXYTRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 256.33, ALogP 1.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YLGGQMUYDSKQIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 256.33, ALogP 1.46, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)coc12
InChIKey: BUVKCKNQUOBUGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transcriptional activation by human PPAR delta
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447, ALogP 6.79, HBA 4, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1F
InChIKey: ATYLCJOUAUSNKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.42, ALogP 0.08, HBA 8, HBD 3, PSA 161.21, QED 0.65
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): O=C(O)CCc1ccccc1CC1OCOC1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIKey: MWQOKLJIUWWZJC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition against TXA2/PGH2 receptor using [3H]-SQ 29,548 as radioligand in human platelet membrane preparation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 484.94, ALogP 3.97, HBA 6, HBD 2, PSA 110.89, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: URTDYVBTGQDEKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.33, ALogP 0.71, HBA 8, HBD 3, PSA 161.21, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: CRCNSYRHGVJFMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 411.87, ALogP 0.6, HBA 8, HBD 3, PSA 161.21, QED 0.65
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIKey: DBMJMQXJHONAFJ-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.38
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2O.O=C(O)/C=C\C(=O)O
InChIKey: NEEKVKZFYBQFGT-BTJKTKAUSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): COC(=O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIKey: DPHACENAZHGWHS-JRZJBTRGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against the Thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.42, ALogP 1.52, HBA 6, HBD 2, PSA 110.8, QED 0.58
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: FEJVSJIALLTFRP-LJQANCHMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.43, ALogP 2.92, HBA 7, HBD 1, PSA 100, QED 0.57
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: NBXFVGDELMEKSA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)noc12
InChIKey: LBEYMGDIPDOUKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transcriptional activation by human PPAR delta
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.98, ALogP 6.18, HBA 5, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): Cc1c(CSc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: JULCQUSZPHPRJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 331.83, ALogP 3.44, HBA 6, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLKIMOHMTKTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 357.44, ALogP 2.81, HBA 8, HBD 2, PSA 109.17, QED 0.67
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(C(F)(F)F)c1
InChIKey: FLPMIYWQXAHVEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 378.36, ALogP 3.14, HBA 7, HBD 3, PSA 111.97, QED 0.64
Compound (SMILES): COc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: XEXFECRCBWCTCV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.41, ALogP 2.8, HBA 7, HBD 2, PSA 99.94, QED 0.71
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: XNEOAXKYJADVSI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 378.36, ALogP 3.14, HBA 7, HBD 3, PSA 111.97, QED 0.64
Compound (SMILES): Cc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MNHWODGSAAWVCT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 311.41, ALogP 3.1, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): O=C(O)c1cc2ccccc2[nH]1
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 161.16, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: CIPFCGZLFXVXBG-CNWJWELYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of 2-FAM-InsP5 binding to human SHIP2 catalytic domain (419 to 832 residues) assessed as change in polarization by fluorescence polarization based displacement assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: WYMSBXTXOHUIGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Displacement of acetylcholine from AChE in Swiss Webster mouse brain after 5 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 275.2, ALogP 3.15, HBA 6, HBD 0, PSA 87.9, QED 0.43
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O.[I-]
InChIKey: VVLMSCJCXMBGDI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-SQJMNOBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to stimulate binding to mu-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes, blocked with 6000 nM CTAP
Measurement: ED50 = 3604 nM (pChEMBL 5.440000057220459)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: VWBQYTRBTXKKOG-IYNICTALSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat liver microsomal HMG-CoA reductase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Agonist activity at mouse TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium influx
Measurement: EC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
InChIKey: WDRBPLXHBTYNRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.41, ALogP 2.84, HBA 5, HBD 3, PSA 98.05, QED 0.76
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): COc1c(C(C)(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C
InChIKey: PWXGOQREGLRIRB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.49, ALogP 3.84, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1O
InChIKey: YZDAHKBHIGEAAB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 300.41, ALogP 3.18, HBA 5, HBD 3, PSA 98.05, QED 0.81
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIKey: VUYZAOCZFHLOER-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 272.35, ALogP 2.06, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): NS(=O)(=O)Oc1ccc(Br)cc1
InChIKey: BLGCEUZOXJETEV-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans CaNce103 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 252.09, ALogP 1.03, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O
InChIKey: UUSSTJBDWHEZEH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.46, ALogP 3.53, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of binding of [125I]- CCK-33 to guinea pig cortex
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: MMGAVKCAGQCFHS-LSDHQDQOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.44, ALogP 4.78, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using benzylamine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: OQLKNTOKMBVBKV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: compound was tested for inhibitory activity against Thrombin
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 354.45, ALogP 3.27, HBA 4, HBD 4, PSA 118.2, QED 0.28
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro radioligand binding assay on Dopamine receptor D2 of rat striatum using [3H]- spiperone
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIKey: NHEHIODVWGKDFV-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.68, ALogP 2.41, HBA 3, HBD 2, PSA 41.57, QED 0.71
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/Vietnam/1194/2004(H5N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIKey: CAKRAHQRJGUPIG-UHFFFAOYSA-M
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant N-terminal his6-tagged MMP-1 expressed in HEK293 cells by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: ZLHQEGFYBMZQGM-RKVLWQGQSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: pA2 value towards endothelin receptor A was determined as functional ETA antagonism
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 506.51, ALogP 4.41, HBA 8, HBD 1, PSA 109.75, QED 0.32
Compound (SMILES): NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12
InChIKey: ZUINPPQIQARTKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 370.54, ALogP 2.2, HBA 4, HBD 4, PSA 79.18, QED 0.38
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)CC1
InChIKey: OLWWIAFRNOFHTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 kinase
Measurement: IC50 = 8088 nM (pChEMBL 5.090000152587891)
Descriptors: MW 353.4, ALogP 3.46, HBA 5, HBD 1, PSA 62.39, QED 0.78
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: GZAMCYJCPQMIHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of 5HT1B receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.39, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-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 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CCOC(=O)c1cncn1[C@@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-NSHDSACASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCOC(=O)c1cncn1C(C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: PZEAJTAVRYLBTK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.4, ALogP 3.54, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-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 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 61610 nM (pChEMBL 4.210000038146973)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78