lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-PSCZMIBCSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Affinity for GST-Fyn-SH2 domain in ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC
InChIKey: FWGBYLOVKFIONM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 284.41, ALogP 2.92, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1
InChIKey: GWCNJMUSWLTSCW-SFQUDFHCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.39, ALogP 3.14, HBA 4, HBD 3, PSA 93.35, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIKey: ZZQHNBGRWRQWFI-XNTDXEJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 2.36, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OCc1ccccc1
InChIKey: XARRNBRDTOCYPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutant (C59R/S108N)
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: POCZBHBFCIWCCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.48, ALogP 5.16, HBA 9, HBD 3, PSA 123, QED 0.28
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: NTVMHTFWSNGDLC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutant (C59R/S108N)
Measurement: IC50 = 17140 nM (pChEMBL 4.769999980926514)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
InChIKey: AKMNUCBQGHFICM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.32, ALogP 3.72, HBA 5, HBD 2, PSA 92.94, QED 0.59
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
InChIKey: PFGWGEPQIUAZME-NXSMLHPHSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of radiolabeled saralasin from human AT2 receptor
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 912.06, ALogP -2.3, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2F)CC1
InChIKey: CYDFRMLIERPUGG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)ccc2F)CC1
InChIKey: NWSVOKGXCYCZTI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 135.12 nM (pChEMBL 6.869999885559082)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c1
InChIKey: HCZZACRTGWSLPL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.35, ALogP 5.61, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIKey: FXEKRIDRIFBJOR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for aggregates of amyloid beta compared to [125I]IMSB
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1
InChIKey: GSQOBTOAOGXIFL-LFIBNONCSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.36, ALogP 2.75, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: NCDNCNXCDXHOMX-XGKFQTDJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 720.96, ALogP 5.91, HBA 9, HBD 4, PSA 145.78, QED 0.11
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
InChIKey: HKHOVJYOELRGMV-XYOKQWHBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.28, ALogP 2.64, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): Clc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: MUKRZDJVCRWCLZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.73, ALogP 3.94, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Average Binding Constant for MKNK2; NA=Not Active at 10 uM
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-PKOBYXMFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Nc1ccc2cc3ccc(N)cc3nc2c1
InChIKey: WDVSHHCDHLJJJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 209.25, ALogP 2.55, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccncc1
InChIKey: MZJIJJIHVGGOAC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: RUZDLQFYMAFCOE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.3, ALogP 4.52, HBA 5, HBD 1, PSA 59.93, QED 0.65
Compound (SMILES): NCC1(CC(=O)O)CCCCC1
InChIKey: UGJMXCAKCUNAIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 171.24, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIKey: JHMBUEWQJDGKGS-UHFFFAOYSA-N
Target: BCR/ABL1 (CHIMERIC PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl phosphorylation in BALB/c mouse 3T3 by Western blot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.59, ALogP 4.28, HBA 7, HBD 2, PSA 86.28, QED 0.41
Compound (SMILES): NCCCn1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)cccc21
InChIKey: HNAIZJDQDDXEGC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 459.45, ALogP 5.43, HBA 6, HBD 2, PSA 77.99, QED 0.33
Compound (SMILES): c1cncc(-c2ccnc(Nc3cccc(-n4ccnc4)c3)n2)c1
InChIKey: IDWXVEDTQPGXCG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 314.35, ALogP 3.47, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccnc1
InChIKey: QOFWWNRCEIPMLU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YSLMGFFVMWWPSA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 24.06 nM (pChEMBL 7.619999885559082)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): c1cc(Nc2nccc(-c3cccnc3)n2)cc(OCCn2ccnc2)c1
InChIKey: LIMBOIOWYJOOIC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.41, ALogP 3.56, HBA 7, HBD 1, PSA 77.75, QED 0.54
Compound (SMILES): Brc1ccc(C2CC3CCC2N3)cn1
InChIKey: GHTXQOXSFHBVIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Functional potency measured as stimulation at rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in Xenopus oocytes
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(C)(C(=O)c1cccnc1)c1cccnc1
InChIKey: FJLBFSROUSIWMA-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 226.28, ALogP 2.64, HBA 3, HBD 0, PSA 42.85, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: VTMJLOMESRVYBL-HKWRFOASSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.6, ALogP 3.67, HBA 4, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): Fc1ccc(C2CC3CCC2N3)cn1
InChIKey: DCJIJGZSYBOUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Functional potency measured as stimulation at rat Nicotinic acetylcholine receptor alpha4-beta4 expressed in Xenopus oocytes
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): c1cncc(C2CC3CCC2N3)c1
InChIKey: GYACOUGJSVTBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 174.25, ALogP 1.69, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: PVFGJHYLIHMCQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChIKey: UAWXGRJVZSAUSZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.89, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2
InChIKey: VJHWNDGPWFUUKL-WJDWOHSUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.51, ALogP 1.71, HBA 4, HBD 4, PSA 134.15, QED 0.52
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 of rat cerebral cortex
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: KNRLVDRDQDJIMP-RGEXLXHISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.59, ALogP 2.79, HBA 4, HBD 3, PSA 94.3, QED 0.57
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChIKey: NYRHYBFMOOPIRI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: BPMIILWVKNVIKR-JWGURIENSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.67, ALogP 1.93, HBA 6, HBD 4, PSA 134.84, QED 0.36
Compound (SMILES): OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: OGAKLTJNUQRZJU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UTLUCORTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to alpha4-beta2 nACh receptor from rat membranes from ref 15
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: HCTDOSGJQLYVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Functional potency measured as stimulation at rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): CCOC(=O)CN1CCN(CCCc2c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)NC)cc43)[nH]c3c2CCCC3)CC1
InChIKey: WJAKMUHDSIHSPY-MOHJPFBDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 569.73, ALogP 2.41, HBA 7, HBD 3, PSA 123.84, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: USKFMBYPIMKTAD-QJOMJCCJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 540.69, ALogP 2.81, HBA 6, HBD 3, PSA 122.81, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12
InChIKey: GSAOUZGPXSGVRS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccccc12
InChIKey: HVQAJTFOCKOKIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PGNKBEARDDELNB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 199.3, ALogP 0.7, HBA 2, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2
InChIKey: VJMLVRWRSSMUGF-QJOMJCCJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 497.66, ALogP 3.57, HBA 5, HBD 3, PSA 102.5, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCC(O)CC1)CCCC3)C(=O)N2
InChIKey: SKMKVAWCYDFONZ-JWGURIENSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.65, ALogP 2.68, HBA 5, HBD 4, PSA 114.53, QED 0.44
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2
InChIKey: DHSWXTYFLRUXKS-XLNRJJMWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.67, ALogP 2.47, HBA 5, HBD 3, PSA 97.54, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: NUFNKYNBZYIQDG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.44, ALogP 3.42, HBA 7, HBD 2, PSA 124.2, QED 0.5
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CCO)CC1)CCCC3)C(=O)N2
InChIKey: PUWQBZYOEYJCIO-CLCOLTQESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 526.7, ALogP 2.72, HBA 6, HBD 3, PSA 105.74, QED 0.43
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CCO)CC1)CCCC3)C(=O)N2
InChIKey: WWSWQMMEPXHAON-NKFKGCMQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 527.69, ALogP 1.84, HBA 6, HBD 4, PSA 117.77, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCOCC1)CCCC3)C(=O)N2
InChIKey: UQIPWVWRJALLFY-PGMHBOJBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against cellular Src protein tyrosine kinase using the actin ring assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.62, ALogP 2.56, HBA 5, HBD 3, PSA 103.53, QED 0.52
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21
InChIKey: MYKCTDWWIWGLHW-NTEUORMPSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.32, ALogP 2.59, HBA 4, HBD 2, PSA 84.56, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: TUCIOBMMDDOEMM-RIYZIHGNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER14 (human EGFR overexpressing) cell proliferation.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1
InChIKey: CANOJKGQDCJDOX-VZUCSPMQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.27, ALogP 2.3, HBA 6, HBD 4, PSA 121.78, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-PSCZMIBCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for GST- Src-SH2 domain in ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC
InChIKey: FWGBYLOVKFIONM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 284.41, ALogP 2.92, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1
InChIKey: GWCNJMUSWLTSCW-SFQUDFHCSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 3.14, HBA 4, HBD 3, PSA 93.35, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIKey: ZZQHNBGRWRQWFI-XNTDXEJSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.34, ALogP 2.36, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OCc1ccccc1
InChIKey: XARRNBRDTOCYPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutation (C59R/S108N) relative to trimethoprim
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: POCZBHBFCIWCCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR (696 to C-terminal residues) (unknown origin) preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.48, ALogP 5.16, HBA 9, HBD 3, PSA 123, QED 0.28
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: NTVMHTFWSNGDLC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutation (C59R/S108N) relative to trimethoprim
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
InChIKey: AKMNUCBQGHFICM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.32, ALogP 3.72, HBA 5, HBD 2, PSA 92.94, QED 0.59
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
InChIKey: PFGWGEPQIUAZME-NXSMLHPHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of human angiotensin II AT1 receptor
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 912.06, ALogP -2.3, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2F)CC1
InChIKey: CYDFRMLIERPUGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)ccc2F)CC1
InChIKey: NWSVOKGXCYCZTI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 5.88 nM (pChEMBL 8.229999542236328)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIKey: FXEKRIDRIFBJOR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for amyloid beta compared to [125I]TZDM
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1
InChIKey: GSQOBTOAOGXIFL-LFIBNONCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 2.75, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: NCDNCNXCDXHOMX-XGKFQTDJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 720.96, ALogP 5.91, HBA 9, HBD 4, PSA 145.78, QED 0.11
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
InChIKey: HKHOVJYOELRGMV-XYOKQWHBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.28, ALogP 2.64, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Average Binding Constant for JNK2; NA=Not Active at 10 uM
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-PKOBYXMFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Nc1ccc2cc3ccc(N)cc3nc2c1
InChIKey: WDVSHHCDHLJJJR-UHFFFAOYSA-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 = 5162.4 nM (pChEMBL 5.289999961853027)
Descriptors: MW 209.25, ALogP 2.55, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): NCC1(CC(=O)O)CCCCC1
InChIKey: UGJMXCAKCUNAIE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1584893.2 nM (pChEMBL 2.799999952316284)
Descriptors: MW 171.24, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIKey: JHMBUEWQJDGKGS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR phosphorylation in BALB/c mouse 3T3 by Western blot analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.59, ALogP 4.28, HBA 7, HBD 2, PSA 86.28, QED 0.41
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YSLMGFFVMWWPSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): Brc1ccc(C2CC3CCC2N3)cn1
InChIKey: GHTXQOXSFHBVIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Functional potency measured as stimulation at rat Nicotinic acetylcholine receptor alpha4-beta4 expressed in Xenopus oocytes
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(C)(C(=O)c1cccnc1)c1cccnc1
InChIKey: FJLBFSROUSIWMA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 2.64, HBA 3, HBD 0, PSA 42.85, QED 0.76
Compound (SMILES): Fc1ccc(C2CC3CCC2N3)cn1
InChIKey: DCJIJGZSYBOUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): c1cncc(C2CC3CCC2N3)c1
InChIKey: GYACOUGJSVTBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 174.25, ALogP 1.69, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: PVFGJHYLIHMCQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChIKey: UAWXGRJVZSAUSZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1 assessed as inhibition of calcium ionophore A23187-induced 12-hydroxyheptadecatrienoic acid formation by reverse-phase HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.89, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChIKey: NYRHYBFMOOPIRI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: OGAKLTJNUQRZJU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UTLUCORTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to alpha4-beta2 nACh receptor from rat membranes from ref 16
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Nc1ccc(C2CC3CCC2N3)cn1
InChIKey: HCTDOSGJQLYVRP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Functional potency measured as stimulation at rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in Xenopus oocytes
Measurement: EC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12
InChIKey: GSAOUZGPXSGVRS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccccc12
InChIKey: HVQAJTFOCKOKIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21
InChIKey: MYKCTDWWIWGLHW-NTEUORMPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  11920 nM (pChEMBL 4.923999786376953)
Descriptors: MW 306.32, ALogP 2.59, HBA 4, HBD 2, PSA 84.56, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: TUCIOBMMDDOEMM-RIYZIHGNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1
InChIKey: CANOJKGQDCJDOX-VZUCSPMQSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.27, ALogP 2.3, HBA 6, HBD 4, PSA 121.78, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-PSCZMIBCSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of binding to p56 Lck tyrosine kinase SH2 domain
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCc1ccccc1
InChIKey: GWCNJMUSWLTSCW-SFQUDFHCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.39, ALogP 3.14, HBA 4, HBD 3, PSA 93.35, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCc1ccccc1
InChIKey: ZZQHNBGRWRQWFI-XNTDXEJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.36, HBA 4, HBD 3, PSA 93.35, QED 0.45
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OCc1ccccc1
InChIKey: XARRNBRDTOCYPU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum Csl-2 triple DHFR mutant (C59R/S108N/I164L)/
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 336.4, ALogP 2.82, HBA 6, HBD 2, PSA 96.28, QED 0.72
Compound (SMILES): Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1
InChIKey: NTVMHTFWSNGDLC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum Csl-2 triple DHFR mutant (C59R/S108N/I164L)/
Measurement: IC50 = 15260 nM (pChEMBL 4.820000171661377)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1
InChIKey: AKMNUCBQGHFICM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.32, ALogP 3.72, HBA 5, HBD 2, PSA 92.94, QED 0.59
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C
InChIKey: PFGWGEPQIUAZME-NXSMLHPHSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of human angiotensin II AT2 receptor
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 912.06, ALogP -2.3, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2F)CC1
InChIKey: CYDFRMLIERPUGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)ccc2F)CC1
InChIKey: NWSVOKGXCYCZTI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIKey: FXEKRIDRIFBJOR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1
InChIKey: GSQOBTOAOGXIFL-LFIBNONCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.36, ALogP 2.75, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: NCDNCNXCDXHOMX-XGKFQTDJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 720.96, ALogP 5.91, HBA 9, HBD 4, PSA 145.78, QED 0.11