lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(Br)cc1
InChIKey: GZFGOTFRPZRKDS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 173.01, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): O=C(O)[C@H](O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-SSDOTTSWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1cccc(Cl)c1)c1ccccc1
InChIKey: VOGBNNZSJFFNNN-WOJGMQOQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.91, ALogP 5.06, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): NC(CCC(=O)NC(CSCc1ccc(Cl)cc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O
InChIKey: BXJSPWKYSSRFEB-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibitory activity was measured on recombinant human Glutathione-S-transferase M1a enzyme
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 508, ALogP 2.19, HBA 6, HBD 5, PSA 158.82, QED 0.28
Compound (SMILES): COc1cc(N2C=Cc3c(cnc4nc(N)nc(N)c34)C2)cc(OC)c1OC.O=C(O)C(F)(F)F
InChIKey: LENHFJYKPYJSQL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 380.41, ALogP 2.21, HBA 9, HBD 2, PSA 121.64, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCN(c4ccccc4OC)CC3)[nH]2)c1
InChIKey: BGDYEYPXORXJHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the [3H]spiperone binding to striatum Dopamine receptor D2 was determined in rat
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 469.61, ALogP 3.81, HBA 6, HBD 1, PSA 74.87, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: VHRUYTMJYBYBCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 365.45, ALogP 4.15, HBA 3, HBD 1, PSA 31.5, QED 0.74
Compound (SMILES): CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIKey: HXJDWCWJDCOHDG-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase Mu 1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.49, ALogP 0.18, HBA 6, HBD 5, PSA 158.82, QED 0.25
Compound (SMILES): COc1cc(CCNCc2ccc(F)cc2)c(OC)cc1Br
InChIKey: ZSGMNPIMGAQGNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.25, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): COc1cc(N2CCc3c(c(O)nc4nc(N)nc(N)c34)C2)cc(OC)c1OC
InChIKey: LWKJYSAWAFLDPH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Rat liver Dihydrofolate reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.42, ALogP 1.48, HBA 10, HBD 3, PSA 141.87, QED 0.59
Compound (SMILES): Fc1ccc(-c2ccc(CN3CCN(c4cccc5ccoc45)CC3)[nH]2)cc1
InChIKey: PGNHBJGIQAEIHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine receptor D2 determined using [3H]spiperone
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 375.45, ALogP 4.89, HBA 3, HBD 1, PSA 35.41, QED 0.55
Compound (SMILES): COC(=O)CCC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: BGOKTPFTFAGFJJ-LFJUWLIVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 682.88, ALogP 1.43, HBA 9, HBD 5, PSA 183.6, QED 0.14
Compound (SMILES): CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)OC(C)C
InChIKey: FDETZHYAYLHPRH-XLJRMFMJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 682.88, ALogP 1.42, HBA 9, HBD 5, PSA 183.6, QED 0.12
Compound (SMILES): Cc1ccc(CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCCC(=O)O)cc1
InChIKey: MBXWAPNNAOGFPH-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase Mu 1
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 425.51, ALogP 0.5, HBA 6, HBD 5, PSA 158.82, QED 0.31
Compound (SMILES): NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NCCC(=O)O)C(=O)O
InChIKey: QLVGMERIDWMEBM-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase Mu 2
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 411.48, ALogP 0.19, HBA 6, HBD 5, PSA 158.82, QED 0.31
Compound (SMILES): O=C(O)C(=O)c1c[nH]c2ccccc12
InChIKey: DWLVFWDCSFTDOD-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus Sortase A
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 189.17, ALogP 1.44, HBA 2, HBD 2, PSA 70.16, QED 0.55
Compound (SMILES): COc1cc(CCNCc2ccc(Br)cc2)c(OC)cc1Br
InChIKey: BNJIESZKJPCAQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 429.15, ALogP 4.56, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): COc1cc(CCN2CCCCC2)c(OC)cc1Br
InChIKey: HCAIUSZHAJZMDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.25, ALogP 3.49, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc2ccccc2c1)c1ccccc1
InChIKey: JTWKFTQCKFYFJH-HZHRSRAPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 409.53, ALogP 5.56, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YFXAPTTTXDTWSV-QBPKDAKJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant matrix metalloprotease 3
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.43, ALogP -0.69, HBA 7, HBD 5, PSA 147.4, QED 0.33
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: LQZDEWIIFWHTLX-BRSBDYLESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant matrix metalloprotease 3
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 438.46, ALogP -0.77, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2C(=O)NOC2=O)cc1
InChIKey: QBQLYIISSRXYKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity for murine PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.41, ALogP 3.02, HBA 6, HBD 1, PSA 90.66, QED 0.62
Compound (SMILES): COc1cc(CCNCc2ccc(Cl)cc2)c(OC)cc1Br
InChIKey: FNPBKEVMBJWKPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.7, ALogP 4.45, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CC(=O)OCC1C2CC3CCC1N3C/C2=C\c1ccc2ccccc2c1
InChIKey: AUASRRWSKHUBGZ-YBFXNURJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1
InChIKey: YBWCWRPCIYWQCY-SRZZPIQSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 478.42, ALogP 6.87, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: IEWAGORIVPFRDB-FBHWMOSWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 654.83, ALogP 0.65, HBA 9, HBD 5, PSA 183.6, QED 0.13
Compound (SMILES): CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)O
InChIKey: AZPJRQASQKKGCQ-VVLGCECJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 640.8, ALogP 0.56, HBA 8, HBD 6, PSA 194.6, QED 0.14
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1)c1ccc(I)cc1
InChIKey: DLVYIOUKEJMLTA-CXUHLZMHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 554.25, ALogP 6.32, HBA 3, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): COC(=O)CC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C
InChIKey: LHRPSJNSUVBZSV-WDZNRITISA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 668.85, ALogP 1.04, HBA 9, HBD 5, PSA 183.6, QED 0.15
Compound (SMILES): O=C(NCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1
InChIKey: OETSERFTYLQOCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 367.42, ALogP 3.12, HBA 4, HBD 1, PSA 48.72, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: IRYFCWPNDIUQOW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.44, ALogP 3.62, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: RZADSRPQWMYEEU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase (DHFR)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.46, ALogP 2.39, HBA 7, HBD 5, PSA 181.77, QED 0.33
Compound (SMILES): CCC(Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: IMJCIHFHJWNKIN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase (DHFR)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.48, ALogP 2.78, HBA 7, HBD 5, PSA 181.77, QED 0.31
Compound (SMILES): Cc1cccc2c1/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: CTDIFTBJDVQHSA-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.31, ALogP 2.53, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: NRXJRPGNKFISAO-WDZFZDKYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.18, ALogP 2.98, HBA 3, HBD 2, PSA 71.19, QED 0.61
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: PMMLCFGXGRUZOU-WDZFZDKYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 314.73, ALogP 2.87, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): CCc1c(C)nc(O)c(N)c1Cc1cc(C)cc(C)c1
InChIKey: PVZMRETVOJGNDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 270.38, ALogP 3.45, HBA 3, HBD 2, PSA 59.14, QED 0.9
Compound (SMILES): CN1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: QMEAXKMTOSHGKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2ccccc2)nc2ccccc21
InChIKey: KBOHDHODCNDQPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.34, ALogP 5.03, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: ATXQKLAYIZHIBL-WDZFZDKYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.27, ALogP 2.36, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(C)(=O)=O)c1)C[C@@H]2C1CCCCC1
InChIKey: SFJVTILNSUYYFI-CLJLJLNGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 625.79, ALogP 4.19, HBA 6, HBD 4, PSA 153.78, QED 0.36
Compound (SMILES): Oc1cc2c(cc1Cl)CNCC2c1ccccc1
InChIKey: MGAQDUSMABIJCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 at 0.02 nM
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CCCN1CCc2cc(Cl)c(O)cc2C1c1ccccc1
InChIKey: UCVFZVSEYSSSHP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determined in rat striatal membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.82, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CC(=O)OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: BLJIZPWSKVXUMY-AWNIVKPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 366.29, ALogP 4.42, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CN(C)C(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: KZGZRFUHUPKRGX-KPKJPENVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.3, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CNC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: RZFLKYKMLWACOU-IZZDOVSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 351.28, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2c(Br)cccc21
InChIKey: HHDJQBCGFBYCBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 435.22, ALogP 6.07, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: XPOQHMRABVBWPR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.68, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): Clc1ccc(/C=C2\CN3C4CCC3C(/C=C\c3ccccc3)C2C4)cc1Cl
InChIKey: RFQGECOOEGPNDP-CVVJEMIOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.36, ALogP 6.57, HBA 1, HBD 0, PSA 3.24, QED 0.57
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(I)c(Cl)c1)c1ccccc1
InChIKey: IUTKTWYPUQJGQR-LICLKQGHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.81, ALogP 5.67, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): COc1cc(CCNCCCCc2ccccc2)c(OC)cc1Br
InChIKey: OCEJXUHFWIUKKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 392.34, ALogP 4.62, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): COc1cc(CCNCCCc2ccccc2)c(OC)cc1Br
InChIKey: RRGFJAFLSZGXSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.31, ALogP 4.23, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): O=C(Oc1ccccc1)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: BTRDJLBCRUKQNT-XNTDXEJSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 414.33, ALogP 5.47, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CC(C)OC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: YAFWAMJYNVYDSO-NTUHNPAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 380.32, ALogP 4.81, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: KNMTZFXAGZCIPJ-LICLKQGHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 428.36, ALogP 5.72, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(Br)c(Cl)c1)c1ccccc1
InChIKey: QBNBCBDYUDSSDZ-LICLKQGHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 472.81, ALogP 5.83, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(Br)cc1)c1ccccc1
InChIKey: LYTNZCKQQIXEDP-LDADJPATSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.37, ALogP 5.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Oc1cc2c(cc1Cl)CCNC2c1ccccc1
InChIKey: VXQGSKLYCJFAKI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine (D1) receptor using [3H]spiperone was determined in rat striatal membranes
Measurement: Ki = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 259.74, ALogP 3.28, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: HYFAEVUXFBZHKP-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.42, ALogP 1.47, HBA 5, HBD 2, PSA 108.57, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: HHNLJCDJQYVVOF-WDZFZDKYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 359.36, ALogP 0.87, HBA 5, HBD 3, PSA 131.35, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)Nc3nn[nH]n3)c1)C[C@@H]2c1ccccc1
InChIKey: NLKGFOOGBGCDAL-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 609.69, ALogP 3.73, HBA 7, HBD 5, PSA 174.1, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(=O)(=O)C(F)(F)F)c1)C[C@@H]2c1ccccc1
InChIKey: MPQWSQLPSQOSKO-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 673.71, ALogP 4.55, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(I)cc1)c1ccccc1
InChIKey: MELFXABSQOCUHS-LDADJPATSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit high affinity reuptake of [3H]DA from dopamine transporter into nerve endings synaptosomes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.37, ALogP 5.01, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): COC(=O)c1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccc(C)cc3N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: IEJRYJFWTCKXSD-CLJLJLNGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 556.66, ALogP 4.76, HBA 5, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(=O)(=O)c3ccccc3C)c1)C[C@@H]2c1ccccc1
InChIKey: CSNNJXSLJWKSCD-FIRIVFDPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 695.84, ALogP 5.4, HBA 6, HBD 4, PSA 153.78, QED 0.19
Compound (SMILES): CCS(=O)(=O)NC(=O)c1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccc(C)cc3N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: ARYXAMNDWNZMBO-KAYWLYCHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 633.77, ALogP 4.05, HBA 6, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): CN(CCc1ccccc1)c1cc(-c2ccccc2)cc(-c2ccc(O)cc2)n1
InChIKey: OWSVSNLEIAPKKE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 380.49, ALogP 5.8, HBA 3, HBD 1, PSA 36.36, QED 0.46
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CCc3ccccc3)n2)ccc1O
InChIKey: CNZVGKSWGGJIMU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.52, ALogP 6.11, HBA 3, HBD 1, PSA 36.36, QED 0.43
Compound (SMILES): CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: RCSLUNOLLUVOOG-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required against L100I mutant HIV-1 reverse transcriptase
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 321.88, ALogP 4.52, HBA 3, HBD 1, PSA 23.96, QED 0.65
Compound (SMILES): COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIKey: YJRLSCDUYLRBIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.31, ALogP 2.14, HBA 7, HBD 3, PSA 113.29, QED 0.58
Compound (SMILES): C#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: VOPNYIHLMCVSPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]SCH-23390 radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 265.36, ALogP 2.32, HBA 2, HBD 1, PSA 22.27, QED 0.86
Compound (SMILES): N#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1
InChIKey: IKBANCXZZJPIEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]SCH-23390 radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2c1ccccc1
InChIKey: NACOKSRFWNZWTN-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 533.07, ALogP 5.62, HBA 3, HBD 3, PSA 90.54, QED 0.4
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: GOQIUYAAAGKJRE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 443.53, ALogP 4.12, HBA 6, HBD 1, PSA 83.39, QED 0.45
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(C(F)(F)F)c1
InChIKey: QDHQRSGEHWQARM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (Ki)
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 371.36, ALogP 4.3, HBA 4, HBD 1, PSA 49.25, QED 0.69
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
InChIKey: QKICWELGRMTQCR-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 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3O)c2)CC1
InChIKey: DTUCCDRFZFVGSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace serotonin 5-HT1A receptor binding to rat cerebral cortex in competition experiments against [3H]8-(hydroxy)dipropyl aminotetralin at 15 mg/kg concentration
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.58, ALogP 3.74, HBA 5, HBD 1, PSA 56.25, QED 0.75
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1ccnc2c(N)cc(Cc3cnc(N)nc3N)cc12
InChIKey: KQQMBGTVDPCLIU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 1.67, HBA 6, HBD 3, PSA 116.73, QED 0.61
Compound (SMILES): Cc1ccnc2c([N+](=O)[O-])cc(Cc3cnc(N)nc3N)cc12
InChIKey: CCUBNVSZBQUGLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 310.32, ALogP 2, HBA 7, HBD 2, PSA 133.85, QED 0.56
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(CF)C(F)=C2C
InChIKey: HKVFBDOFZVZRHQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Apparent binding affinity of compound in Escherichia coli DHFR
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 361.4, ALogP 3.09, HBA 6, HBD 3, PSA 99.08, QED 0.77
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
InChIKey: QDMAKDIDFJTXEL-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)noc1C1CCN(CCc2ccccc2)CC1
InChIKey: CCWCGSVNRVVPNM-UHFFFAOYSA-N
Target: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.92, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.57
Compound (SMILES): Clc1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)no3)CC2)cc1
InChIKey: BKCOTBJYDGSUFC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 387.31, ALogP 6.03, HBA 3, HBD 0, PSA 29.27, QED 0.55
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1
InChIKey: RQTWPNKOATVIPT-IZZDOVSWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(NC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: UWBTXICTIMBVNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 469.51, ALogP 3.97, HBA 5, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]cc3c1CCOC3=O)C(=O)N2
InChIKey: ADERJSHNQMYPEE-GHXNOFRVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity was tested against FLK kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.31, ALogP 2.23, HBA 4, HBD 2, PSA 80.42, QED 0.66
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N3CCC(Cc4ccccc4)CC3)n2)ccc1O
InChIKey: HDMUCANUXXXLNX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.58, ALogP 6.89, HBA 3, HBD 1, PSA 36.36, QED 0.37
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChIKey: ZRVZOBGMZWVJOS-VMXHOPILSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta-3 integrin binding to fibrinogen
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 715.77, ALogP -6.27, HBA 12, HBD 12, PSA 377.08, QED 0.03
Compound (SMILES): NC1=CC(=O)C(=O)c2ccccc21
InChIKey: IGONFFFOEMASIA-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 173.17, ALogP 0.75, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ncc(F)cn3)CC2)cc1
InChIKey: XCFMFYBDKYADJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.44, ALogP 3.06, HBA 5, HBD 0, PSA 32.26, QED 0.59
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccc(Cl)c1Cl
InChIKey: QJUURDMOAUOHOG-YRNVUSSQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Nc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: DVBVMVZJNSPCMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.34, ALogP 4.89, HBA 3, HBD 1, PSA 43.84, QED 0.41
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C(C)C)cc1
InChIKey: KAPVAOFZIVUJFB-MHWRWJLKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.45, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(OC)cc1
InChIKey: AUIYTQCQFPAFCD-UKTHLTGXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 313.4, ALogP 2.73, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC1=CC(C)(C)Nc2c1cc(Cc1cnc(N)nc1N)cc2[S+](C)[O-]
InChIKey: MJKWMNDKZZOCPO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase in rat liver
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 357.48, ALogP 2.58, HBA 6, HBD 3, PSA 112.91, QED 0.73
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(C)c(C)c1
InChIKey: DTBKSISFUXOYDT-OQLLNIDSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity reuptake of [3H]-NE (Norepinephrine transporter) into nerve ending synaptosomes prepared from brain regions
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 311.43, ALogP 3.34, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOCCN(CCOCC)c1cc(-c2ccccc2)cc(-c2ccc(O)c(C)c2)n1
InChIKey: UDUZAKDLZAVSDS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 420.55, ALogP 5.31, HBA 5, HBD 1, PSA 54.82, QED 0.43
Compound (SMILES): CCCN(Cc1ccccn1)c1cc(-c2ccccc2)cc(-c2ccc(O)cc2)n1
InChIKey: OLJCLKKBFIOFSK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 395.51, ALogP 5.93, HBA 4, HBD 1, PSA 49.25, QED 0.42
Compound (SMILES): COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: ILVIKHFAJWQSOQ-ZLBDCPSSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory concentration on Bovine Cathepsin D
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 772.87, ALogP -0.47, HBA 11, HBD 4, PSA 201.78, QED 0.11
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)cc1
InChIKey: XZUDZXKHJXQGMF-AYKLPDECSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 993 nM (pChEMBL 6)
Descriptors: MW 488.63, ALogP 3.76, HBA 6, HBD 0, PSA 59.08, QED 0.6
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ncc(F)cn3)CC2)cc1
InChIKey: UQUNVINPNBJTFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards serotonin 5-HT1A receptor by the displacement of [3H]8-OH-DPAT from rat hippocampus
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 332.4, ALogP 2.9, HBA 4, HBD 0, PSA 32.26, QED 0.76
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cc2ccccc2c2ccccc12
InChIKey: SOXPTPGDKHUPLJ-QGOAFFKASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 383.49, ALogP 5.03, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CNc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: UATDPISGFUQRMU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 385.36, ALogP 5.35, HBA 3, HBD 1, PSA 29.85, QED 0.48
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2c(Cl)cccc21
InChIKey: CCYYJHGTYFKTFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 390.77, ALogP 5.96, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1ccccc1
InChIKey: OCTGKSHCZVWJBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 334.37, ALogP 5.34, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): Nc1ccnc2ccccc12
InChIKey: FQYRLEXKXQRZDH-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 765000 nM (pChEMBL 3.119999885559082)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): O=C(O)CCCC/C=C(/c1ccc(-c2nc(C(=O)NCCCCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: ZNRZNAHHOIANAO-MUXKCCDJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase (TSI) activity was determined by using human serum levels of TXB2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.68, ALogP 7.29, HBA 5, HBD 2, PSA 105.32, QED 0.21
Compound (SMILES): COc1cc2ccccc2cc1CC(=O)CC1CCN(Cc2ccccc2)CC1
InChIKey: JHEWFMBHEZGSRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 (long) using [125I]iodosulpiride as radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.52, ALogP 5.26, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc2ccc3cccc4ccc1c2c34
InChIKey: ANLHBKWHZRLXRB-DEDYPNTBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 407.51, ALogP 5.62, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc2ccccc2c1
InChIKey: XVOOTZXSASFQRD-GZTJUZNOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 333.43, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(C)CC(C)C)n2)ccc1O
InChIKey: BFQHXILWHBWRRV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 346.47, ALogP 5.52, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)cc(N(C)Cc3cccc4ccccc34)n2)ccc1O
InChIKey: LJASMGFZSABLPZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.55, ALogP 7.22, HBA 3, HBD 1, PSA 36.36, QED 0.32
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccc2ccccc12
InChIKey: JKAFFXOGVDWHNS-LFIBNONCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity re-uptake of [3H]5-HT (serotonin) into nerve ending synaptosomes
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.43, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(=O)N(C)c1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F
InChIKey: LMRDHVZYHUDQGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 427.4, ALogP 5.29, HBA 3, HBD 0, PSA 38.13, QED 0.42
Compound (SMILES): O=C1C=C(C2CCCCC2)c2ccccc2C1=O
InChIKey: BLDVOPPOHQOEHQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against recombinant human CD45 using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 240.3, ALogP 3.42, HBA 2, HBD 0, PSA 34.14, QED 0.7