lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2nc1O
InChIKey: AVBSIKMUAFYZAV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA in presence of [3H]- CPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.04, ALogP 2.35, HBA 4, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): CN1C(=O)CCC1c1cccnc1
InChIKey: UIKROCXWUNQSPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): O=C(O)P(=O)(O)O
InChIKey: ZJAOAACCNHFJAH-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human alpha DNA polymerase (95 uL) activity in a solution containg 6.4 mM HEPES (pH 7.5) upon incubation for 12 minutes at 26 degrees C with the compound dissolved in DMSO
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 126, ALogP -0.16, HBA 2, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): Oc1nc2cc(Cl)cc(Cl)c2nc1O
InChIKey: DBSHFABBWSZJLZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.04, ALogP 2.35, HBA 4, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): CC(=O)OCC[N+](C)(C)C
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in Xenopus oocyte in presence of 6 uM (S)-ethyl 1-(2-cyanoethyl)pyrrolidine-2-carboxylate
Measurement: EC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 146.21, ALogP 0.26, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2OC)cc1
InChIKey: MVXHVHQGOPGRBP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CN1CCCCC1CC=C1c2ccccc2Cc2ccccc21
InChIKey: OVUAAZZCKNENBY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from rat brain stem muscarinic receptor 2 (M2)
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 303.45, ALogP 4.9, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): c1cncc(C2CCCCN2)c1
InChIKey: MTXSIJUGVMTTMU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 162.24, ALogP 1.9, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: XREDUPOVEQDQQS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 214.27, ALogP 1.87, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(OC)cc1
InChIKey: SRYOSRABCMAHOE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 244.3, ALogP 1.88, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CN1CCCC[C@H]1CC=C1c2ccccc2Cc2ccccc21
InChIKey: OVUAAZZCKNENBY-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from rat brain stem muscarinic receptor 2 (M2)
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 303.45, ALogP 4.9, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccccc1Sc1ccc(Br)cc1C=O
InChIKey: LRNWIRRKOVFMLF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.26, ALogP 4.11, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CN1CCCC[C@@H]1/C=C/C1c2ccccc2Cc2ccccc21
InChIKey: YNEYTRWEAGPFBC-JKIKYLSZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from rat brain stem muscarinic receptor 2 (M2)
Measurement: Kd = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 303.45, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccc(CCCc2nc(N)nc(N)c2-c2cccc(Cl)c2)cc1
InChIKey: NGXOWQSZWYMAKV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 368.87, ALogP 4.15, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CN1CCCCC1/C=C/C1c2ccccc2OC2C=CC=CC21
InChIKey: ICGBAPUYWRSKRD-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from rat brain stem muscarinic receptor 2 (M2)
Measurement: Kd = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 307.44, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN1CCCCC1CCC=C1c2ccccc2Cc2ccccc21
InChIKey: KXZJUVZMXHZHBI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from rat brain stem muscarinic receptor 2 (M2)
Measurement: Kd = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 317.48, ALogP 5.29, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): CN1CCCCC1/C=C/C1c2ccccc2Cc2ccccc21
InChIKey: YNEYTRWEAGPFBC-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from rat brain stem muscarinic receptor 2 (M2)
Measurement: Kd = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 303.45, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(-c2ccccc2)cc1
InChIKey: PMSUAONSGCBMTC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 421.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 290.37, ALogP 3.54, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CN1CCCC[C@H]1/C=C/C1c2ccccc2Cc2ccccc21
InChIKey: YNEYTRWEAGPFBC-KQDNUWKFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from rat brain stem muscarinic receptor 2 (M2)
Measurement: Kd = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 303.45, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1CCCCC1C/C=C/C1c2ccccc2Cc2ccccc21
InChIKey: YAINNLXCRMBIAC-OVCLIPMQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from rat brain stem muscarinic receptor 2 (M2)
Measurement: Kd = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 317.48, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCOc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
InChIKey: QBQZTCRZECEEGK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 350.42, ALogP 3.21, HBA 6, HBD 2, PSA 96.28, QED 0.68
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIKey: IJXHTJRYJGZEDE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.45, ALogP 3.25, HBA 6, HBD 2, PSA 96.28, QED 0.6
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCOCCCOc2ccccc2)n1
InChIKey: CRGQDUYGPMHVEY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 398.89, ALogP 3.99, HBA 6, HBD 2, PSA 96.28, QED 0.53
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)NCC(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: QQNUMGZGPVLZGM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells; ranges from 48.9-52.4
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.48, ALogP 0.92, HBA 11, HBD 3, PSA 183.53, QED 0.29
Compound (SMILES): CN1CCCCC1/C=C/c1c2ccccc2cc2ccccc12
InChIKey: HSNXYFHBWRGJNE-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from rat brain stem muscarinic receptor 2 (M2)
Measurement: Kd = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.43, ALogP 5.49, HBA 1, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCO
InChIKey: VAOCPAMSLUNLGC-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 171.16, ALogP 0.09, HBA 5, HBD 1, PSA 81.19, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: PXLPCZJACKUXGP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 283.16, ALogP 3.18, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): CCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: KYIIICAIZHTXJE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 248.72, ALogP 2.52, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: SNBBQZGVKQEBQT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 234.69, ALogP 2.27, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): CCCCCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: DBCDYKFZHWOABJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 270.38, ALogP 3.43, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1ccccc1
InChIKey: CSSVOQROYPHQPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 286.33, ALogP 1.8, HBA 6, HBD 2, PSA 104.12, QED 0.81
Compound (SMILES): Cc1nc(N)nc(N)c1-c1ccccc1
InChIKey: RBOOBZAJMOATAV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 200.25, ALogP 1.62, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): CN1CCCC[C@@H]1CC=C1c2ccccc2Cc2ccccc21
InChIKey: OVUAAZZCKNENBY-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from rat brain stem muscarinic receptor 2 (M2)
Measurement: Kd = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 303.45, ALogP 4.9, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12
InChIKey: FMPNFDSPHNUFOS-LPJDIUFZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Evaluated for its binding affinity at human muscarinic receptor m2 by displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 345.53, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): C[C@@H]1OC(=O)C[C@H]1C/C=C/[C@H]1CCCCN1C
InChIKey: GWRXGSVCPYKRNL-CAJTZJJPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Dissociation constant for human Muscarinic acetylcholine receptor M1 was determined.
Measurement: Kd = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 237.34, ALogP 2.37, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): Nc1ncc(-c2ccc(Cl)cc2)c(N)n1
InChIKey: OBYDYFKZLKCNOC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 368.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 220.66, ALogP 1.96, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): CC(C)OC(=O)C1C(OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CCC1N2C
InChIKey: VQGZQBKAHKWBNQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in rat brain
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CN1C2CCC1C(C(=O)OCc1ccccc1)C(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: DCRIIMMZVJPZAH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace [3H]citalopram radioligand, for the Serotonin transporter in rat brain
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCc2ccccc2)n1
InChIKey: CZDYZPVAAIFLQU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 338.84, ALogP 4.14, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: NKROAACUFYYULW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.82
Compound (SMILES): Oc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: KNRRIHFTWQMRNB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 287.36, ALogP 2.83, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): CCOc1c(Br)cc(-c2c(N)nc(N)nc2CC)cc1Br
InChIKey: HWVJYOCRGAJBRB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.12, ALogP 3.79, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1
InChIKey: JGBQPWLBLRDKLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 426.47, ALogP 2.85, HBA 9, HBD 2, PSA 123.97, QED 0.53
Compound (SMILES): Nc1ncc(-c2ccccc2)c(N)n1
InChIKey: FUVWRUJASRBHEK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 186.22, ALogP 1.31, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCCc2ccccc2)n1
InChIKey: PEDYEMSEQIYDBQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 338.84, ALogP 4.14, HBA 4, HBD 2, PSA 77.82, QED 0.73
Compound (SMILES): COC(=O)CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: OFMFFFWVDNFWHA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.82
Compound (SMILES): Cc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: KUJZZRQOOOVVCJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 234.69, ALogP 2.27, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): Nc1ncc(-c2cccc(Cl)c2)c(N)n1
InChIKey: QUIKQBNBFYGSQZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 220.66, ALogP 1.96, HBA 4, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): COc1ccc2c(OC)c3ccoc3nc2c1OC
InChIKey: SLSIBLKBHNKZTB-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 259.26, ALogP 3.01, HBA 5, HBD 0, PSA 53.72, QED 0.72
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccccc1
InChIKey: NEBFMAAUKXSAAC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)cc2)c(N)n1
InChIKey: DALRJXBMZMHUGY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 453.76, ALogP 5.04, HBA 6, HBD 2, PSA 96.28, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1
InChIKey: COLNPIYVAKVLJG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the wild-type dihydrofolate reductase (DHFR)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 419.31, ALogP 4.76, HBA 6, HBD 2, PSA 96.28, QED 0.6
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)OCO2
InChIKey: PHDBSFMHZZSTHJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 258.28, ALogP 1.6, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCc2ccccc2)n1
InChIKey: WOPXWVPFQVTEFR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of the S108N mutant of dihydrofolate reductase (DHFR)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 304.4, ALogP 3.48, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccccc1
InChIKey: KRZXDTYOZAQOGL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR)
Measurement: Ki = 1375.7 nM (pChEMBL 5.860000133514404)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): COCc1cc(I)ccc1Sc1ccccc1CN(C)C
InChIKey: BEPACNAFCXBJNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 413.32, ALogP 4.65, HBA 3, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Br)cc1N
InChIKey: BSKYZWOORUYBRU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.29, ALogP 4.24, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: UABIXNSHHIMZEP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 272.42, ALogP 3.79, HBA 3, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(C)cc3c2OCCC3)cc1
InChIKey: YEXMXGRLJXAVKY-UHFFFAOYSA-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 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 369.51, ALogP 4.32, HBA 4, HBD 1, PSA 39.72, QED 0.63
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)Nc1ccccc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: OMVUFZZIZMFUEH-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 557.68, ALogP 3.6, HBA 7, HBD 3, PSA 145.39, QED 0.22
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(Cl)cc3c2OCCC3)cc1
InChIKey: AZTBUJYRTXIDPA-UHFFFAOYSA-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 = 0.489 nM (pChEMBL 9.3100004196167)
Descriptors: MW 389.92, ALogP 4.66, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): CNCc1ccccc1Sc1ccc(I)cc1N
InChIKey: CWUIGDTZNNNLBE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 370.26, ALogP 3.74, HBA 3, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): O=C(O)C1CCCN1C(=O)OCc1ccccc1
InChIKey: JXGVXCZADZNAMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.27, ALogP 1.87, HBA 3, HBD 1, PSA 66.84, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ORFFEWLQAKDCPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 402.42, ALogP 2.52, HBA 9, HBD 2, PSA 129.16, QED 0.46
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: SXFVDYOXRIRODN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 536.68, ALogP 4.6, HBA 4, HBD 6, PSA 141.82, QED 0.17
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: FXKBWZCJAKRZGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 578.76, ALogP 5.77, HBA 4, HBD 6, PSA 141.82, QED 0.12
Compound (SMILES): CNCCCC1c2ccccc2C=Cc2ccccc21
InChIKey: BWPIARFWQZKAIA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of radiolabeled protriptyline from human NET
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 263.38, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CN(C)CCC=C1c2ccccc2C=Cc2ccccc21
InChIKey: JURKNVYFZMSNLP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc([N+](=O)[O-])cc2)c2nc(-c3ccco3)nn12
InChIKey: OAQZQVKTUMEBRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.39, ALogP 2.86, HBA 10, HBD 1, PSA 143.2, QED 0.34
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)O[C@H](C(=O)O)O3)c2nc(-c3ccco3)nn12
InChIKey: AFOOOKGSRGDTCL-HXUWFJFHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells; ranges from 49-72
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 447.41, ALogP 2.13, HBA 11, HBD 2, PSA 155.82, QED 0.4
Compound (SMILES): CCOC(=O)[C@@H]1Oc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2O1
InChIKey: HLYUSSPLIJFDJS-JOCHJYFZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human Adenosine A2A receptor expressed in HEK293 cells; ranges from 4.95-6.08
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 475.47, ALogP 2.61, HBA 12, HBD 1, PSA 144.82, QED 0.35
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)NCCN1CCOCC1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: DICGJIGWKLVUGL-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 594.74, ALogP 1.41, HBA 9, HBD 3, PSA 157.86, QED 0.2
Compound (SMILES): O=P(N1CC1)(N1CC1)N1CC1
InChIKey: FYAMXEPQQLNQDM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH- 23390 from Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 173.16, ALogP 0.04, HBA 1, HBD 0, PSA 26.1, QED 0.44
Compound (SMILES): CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: QJODZQWWCMYPFD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 467.48, ALogP 1.99, HBA 8, HBD 5, PSA 178.97, QED 0.3
Compound (SMILES): O=C1N(CCCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: RMGMDUBCJBBNJO-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 591.78, ALogP 4.96, HBA 6, HBD 3, PSA 114.87, QED 0.23
Compound (SMILES): CCCCCCCCn1nnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: BOWQSHCMIGFCJK-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against the cloned human Beta-1 adrenergic receptor was measured by its by its ability to stimulate adenylyl cyclase
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 593.75, ALogP 3.85, HBA 10, HBD 3, PSA 144.03, QED 0.16
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: UBOAZJGOUUQMNL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 448.49, ALogP 1.35, HBA 11, HBD 3, PSA 143.76, QED 0.3
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(C(=O)O)(C(=O)O)O3)c2nc(-c3ccco3)nn12
InChIKey: XAJRAZXSOMHMEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells; ranges from 98-144
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.42, ALogP 1.59, HBA 12, HBD 3, PSA 193.12, QED 0.28
Compound (SMILES): C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12
InChIKey: NJSMWLQOCQIOPE-OCHFTUDZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 398.47, ALogP 1.76, HBA 8, HBD 4, PSA 97.56, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N/N=C/C(Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: ZXJNTMWTKAJDGW-DSYSVQGGSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Initial rate of reaction between Chymotrypsinogen and BzArg p-nitro-anilide in the presence of 400 uM at pH 7
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 380.45, ALogP 1.65, HBA 4, HBD 3, PSA 99.66, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N/N=C/CNC(=O)c1ccccc1
InChIKey: BIRIHHNVCDUDTB-JSJZUPIVSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 7
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 290.32, ALogP 0.04, HBA 4, HBD 3, PSA 99.66, QED 0.51
Compound (SMILES): CN(CCF)Cc1ccccc1Sc1ccc(I)cc1N
InChIKey: GJOZXTQPKPBRAE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.3, ALogP 4.43, HBA 3, HBD 1, PSA 29.26, QED 0.56
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(/C=C/I)cc1N
InChIKey: JAURUKPBSNINJP-MDZDMXLPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.32, ALogP 4.89, HBA 3, HBD 1, PSA 29.26, QED 0.56
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(C(=O)[O-])(C(=O)[O-])O3)c2nc(-c3ccco3)nn12.[Na+].[Na+]
InChIKey: VAVPESRAQRWHGS-UHFFFAOYSA-L
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells; ranges from 98-144
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.42, ALogP 1.59, HBA 12, HBD 3, PSA 193.12, QED 0.28
Compound (SMILES): O=C(N/N=C/C(Cc1ccccc1)NC(=O)c1ccccc1)c1cccnc1
InChIKey: BZYIWHFOOBBIBI-LFVJCYFKSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibition of chymotrypsin-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 372.43, ALogP 2.84, HBA 4, HBD 2, PSA 83.45, QED 0.49
Compound (SMILES): CNCc1ccccc1Sc1ccc(Br)cc1N
InChIKey: OEYJOGIFUAIGJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 323.26, ALogP 3.9, HBA 3, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(I)cc1N
InChIKey: KPKLDBBNSFWOFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 384.29, ALogP 4.09, HBA 3, HBD 1, PSA 29.26, QED 0.64
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: RRONHWAVOYADJL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.33, ALogP 2.61, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1Cc1ccccc1
InChIKey: YWKFVICYLBEIJR-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 411.31
Compound (SMILES): COc1cc2nc3occc3c(OC)c2cc1OC
InChIKey: JBRXRVFXQIKPEA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.26, ALogP 3.01, HBA 5, HBD 0, PSA 53.72, QED 0.72
Compound (SMILES): O=c1n(CCCC2CCCC2)nnn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: GCRTUWDFTYDUFB-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibitory activity against cloned human Beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol expressed in CHO cells by receptor binding assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 591.74, ALogP 3.46, HBA 10, HBD 3, PSA 144.03, QED 0.19
Compound (SMILES): CCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: IRCYGJPCVBVIGB-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 3, PSA 118.25, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)N(C)[C@H]2CCCC[C@@]23CCCN3C)cc1
InChIKey: SVDFQOGPLWODAK-PKOBYXMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.45, ALogP 3.47, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): S=P(N1CC1)(N1CC1)N1CC1
InChIKey: FOCVUCIESVLUNU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 189.22, ALogP 0.16, HBA 1, HBD 0, PSA 9.03, QED 0.46
Compound (SMILES): Cn1c2c(c(=O)c3ccccc31)CCC(C)(C)O2
InChIKey: ZMHAAVLGKGXDBY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 2.64, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: BVMWUOUQNBEUQC-PMERELPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 664.79, ALogP 4.98, HBA 9, HBD 4, PSA 180.64, QED 0.08
Compound (SMILES): CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on dog Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected CHO-K1 cells
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.84, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: VSRNINGYFSXXGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 592.79, ALogP 6.16, HBA 4, HBD 6, PSA 141.82, QED 0.1
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: COSYVLIRDFEWDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 564.73, ALogP 5.38, HBA 4, HBD 6, PSA 141.82, QED 0.14
Compound (SMILES): CCC(=O)C1C(c2ccc(-c3ccccc3)cc2)CC2CCC1N2C
InChIKey: LRNCQOVFCDKBFQ-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 = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 333.48, ALogP 4.9, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=C(N[C@@H]1C(=O)N(c2ccccc2)C[C@@H]1C(=O)O)c1cc2ccccc2[nH]1
InChIKey: UAKPKMPDGGVRLK-YOEHRIQHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 363.37, ALogP 2.01, HBA 3, HBD 3, PSA 102.5, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CN(c2ccccc2)C(=O)[C@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZZPDKEDNBQOVJX-OALUTQOASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 410.45, ALogP 2.23, HBA 4, HBD 2, PSA 103.78, QED 0.67
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: VBHWNWYMGWXRLJ-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.36
Compound (SMILES): O=C(N[C@H]1C(=O)N(c2ccccc2)C[C@@H]1C(=O)O)c1ccc2ccccc2c1
InChIKey: BDVFAVBKAXMDIW-RBUKOAKNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 2.69, HBA 3, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1S(=O)(=O)c1ccccc1
InChIKey: DFRQVGQPOYXQMJ-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.35
Compound (SMILES): O=C(N[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H]1C(=O)O)c1ccc2ccccc2c1
InChIKey: YRXLYNBBOAEXLY-PMACEKPBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 388.42, ALogP 2.68, HBA 3, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): COc1ccc(C(=O)O)cc1
InChIKey: ZEYHEAKUIGZSGI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 1.39, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1
InChIKey: ATQMRMGXINTJHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 520.63, ALogP 5.58, HBA 6, HBD 0, PSA 71.7, QED 0.35
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccc(CN5CCN(C)CC5)o4)nc23)nn1C
InChIKey: BOMFNSUAEWGFHP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.51, ALogP 1.32, HBA 11, HBD 1, PSA 106.54, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc(C3CCCCC3)n2C)n(C)c1=O
InChIKey: HJRNYGSEKWPIMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 276.34, ALogP 1.02, HBA 6, HBD 0, PSA 61.82, QED 0.78
Compound (SMILES): Nc1cccc(B(O)O)c1
InChIKey: JMZFEHDNIAQMNB-UHFFFAOYSA-N
Target: Subtilisin Carlsberg (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00780
Assay: Competitive inhibition of Subtilisin Carlsberg enzyme from Bacillus lentus
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 136.95
Compound (SMILES): OB(O)c1ccccc1
InChIKey: HXITXNWTGFUOAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 121.93
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(N3CCN(C)CC3)c2)ccc1Br
InChIKey: YIAGDFIUSUHRTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 388.31, ALogP 3.76, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C
InChIKey: JRNUKVFYILMMLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-]
InChIKey: HOZOZZFCZRXYEK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat submandibular gland was determined using [3H]pirenzepine
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46