lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NC(C(=O)O)c1ccccc1
InChIKey: KSYDBQODTVRPAE-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 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 467.59, ALogP 1.92, HBA 6, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): COc1cc(CCNCc2ccccc2)c(OC)cc1Br
InChIKey: XXLRSXIQVKHKPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 350.26, ALogP 3.8, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CNCCc1cc(OC)c(Br)cc1OC
InChIKey: ZRTYZUYYGULHEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (D) labeled with [125I]DOI.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 274.16, ALogP 2.23, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): Nc1ccc(Br)cc1
InChIKey: WDFQBORIUYODSI-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 172.03, ALogP 2.03, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): COc1c(Cl)c(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)c(Cl)c(OC)c1OC
InChIKey: QGYFJGIUMVIQQH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Rat liver Dihydrofolate reductase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.28, ALogP 2.78, HBA 10, HBD 2, PSA 140.4, QED 0.44
Compound (SMILES): COc1cc(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)cc(OC)c1OC
InChIKey: PBZONEKKFAKAJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Rat liver Dihydrofolate reductase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 394.39, ALogP 1.47, HBA 10, HBD 2, PSA 140.4, QED 0.49
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl
InChIKey: DJRKCQFSAXVEED-UHFFFAOYSA-N
Target: Acetolactate synthase, chloroplastic (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P17597
Assay: Inhibitory activity against Acetolactate synthase (ALS) enzyme by using the rape-root growth method
Measurement: IC50 = 84700 nM (pChEMBL 4.070000171661377)
Descriptors: MW 309.2, ALogP 3.25, HBA 4, HBD 1, PSA 59.06, QED 0.95
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-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
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: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
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: 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 = 6580 nM (pChEMBL 5.179999828338623)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase Mu 2
Measurement: Ki = 48300 nM (pChEMBL 4.320000171661377)
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: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Rat liver Dihydrofolate reductase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 380.41, ALogP 2.21, HBA 9, HBD 2, PSA 121.64, QED 0.7
Compound (SMILES): CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIKey: HXJDWCWJDCOHDG-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 = 36000 nM (pChEMBL 4.440000057220459)
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 (D) labeled with [125I]DOI.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 368.25, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Fc1ccc(-c2ccc(CN3CCN(c4cccc5ccoc45)CC3)[nH]2)cc1
InChIKey: PGNHBJGIQAEIHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 375.45, ALogP 4.89, HBA 3, HBD 1, PSA 35.41, QED 0.55
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase Mu 2
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.51, ALogP 0.5, HBA 6, HBD 5, PSA 158.82, QED 0.31
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 (D) labeled with [125I]DOI.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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 (D) labeled with [125I]DOI.
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
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: 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 = 3220 nM (pChEMBL 5.489999771118164)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant matrix metalloprotease 9
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant matrix metalloprotease 9
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity for Human PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
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 (D) labeled with [125I]DOI.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: 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 = 672 nM (pChEMBL 6.170000076293945)
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: 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 = 5950 nM (pChEMBL 5.21999979019165)
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: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 654.83, ALogP 0.65, HBA 9, HBD 5, PSA 183.6, QED 0.13
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(Cl)c(Cl)c1)c1ccc(I)cc1
InChIKey: DLVYIOUKEJMLTA-CXUHLZMHSA-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 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 554.25, ALogP 6.32, HBA 3, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): O=C(NCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1
InChIKey: OETSERFTYLQOCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
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: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
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: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of rh dihydrofolate reductase (DHFR)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of rh dihydrofolate reductase (DHFR)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity was tested against Platelet-derived growth factor receptor beta
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity was tested against Platelet-derived growth factor receptor beta
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity was tested against Platelet-derived growth factor receptor beta
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.73, ALogP 2.87, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): CN1Cc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: QMEAXKMTOSHGKG-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 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIKey: ATXQKLAYIZHIBL-WDZFZDKYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity was tested against Platelet-derived growth factor receptor beta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.27, ALogP 2.36, HBA 3, HBD 2, PSA 71.19, QED 0.63
Compound (SMILES): Oc1cc2c(cc1Cl)CNCC2c1ccccc1
InChIKey: MGAQDUSMABIJCH-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 = 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 against dopamine receptor D1
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
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: 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 = 638 nM (pChEMBL 6.199999809265137)
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: 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 = 2020 nM (pChEMBL 5.699999809265137)
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: 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 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 351.28, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: XPOQHMRABVBWPR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
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: 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 = 2790 nM (pChEMBL 5.550000190734863)
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: 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 > 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 (D) labeled with [125I]DOI.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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 (D) labeled with [125I]DOI.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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: 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 = 2410 nM (pChEMBL 5.619999885559082)
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: 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 = 325 nM (pChEMBL 6.489999771118164)
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: 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 = 3070 nM (pChEMBL 5.510000228881836)
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: 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 = 3840 nM (pChEMBL 5.420000076293945)
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: 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 = 4470 nM (pChEMBL 5.349999904632568)
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 against dopamine receptor D1
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity was tested against Platelet-derived growth factor receptor beta
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity was tested against Platelet-derived growth factor receptor beta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.36, ALogP 0.87, HBA 5, HBD 3, PSA 131.35, QED 0.54
Compound (SMILES): O=C(OCC1C2CC3CCC1N3C/C2=C\c1ccc(I)cc1)c1ccccc1
InChIKey: MELFXABSQOCUHS-LDADJPATSA-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 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 485.37, ALogP 5.01, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIKey: YJRLSCDUYLRBIZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
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]spiperone radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
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]spiperone radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro affinity to the cholecystokinin type B receptor in guinea pig cortex assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
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 human thymidylate synthase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.53, ALogP 4.12, HBA 6, HBD 1, PSA 83.39, QED 0.45
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O.O=P(O)(O)O
InChIKey: QKICWELGRMTQCR-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
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-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1
InChIKey: QDMAKDIDFJTXEL-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 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 Inhibitors and Substrates 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4 expressed in HEK293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: 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 = 1000 nM (pChEMBL 6)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity was tested against Platelet-derived growth factor receptor beta
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): NC1=CC(=O)C(=O)c2ccccc21
InChIKey: IGONFFFOEMASIA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 173.17, ALogP 0.75, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccc(Cl)c1Cl
InChIKey: QJUURDMOAUOHOG-YRNVUSSQSA-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(OC)cc1
InChIKey: AUIYTQCQFPAFCD-UKTHLTGXSA-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 313.4, ALogP 2.73, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(/C=C2\CN3C4CCC3C(C(=O)OC)C2C4)cc1
InChIKey: XZUDZXKHJXQGMF-AYKLPDECSA-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 = 33400 nM (pChEMBL 4.480000019073486)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor by the displacement of [3H]spiperone from rat cortical membranes
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
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: 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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 383.49, ALogP 5.03, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): Nc1ccnc2ccccc12
InChIKey: FQYRLEXKXQRZDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc2ccccc2c1
InChIKey: XVOOTZXSASFQRD-GZTJUZNOSA-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.43, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1cccc2ccccc12
InChIKey: JKAFFXOGVDWHNS-LFIBNONCSA-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 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 333.43, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C1C=C(C2CCCCC2)c2ccccc2C1=O
InChIKey: BLDVOPPOHQOEHQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: In vitro inhibitory activity against recombinant human LAR using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 240.3, ALogP 3.42, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-GBXIJSLDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: BRCFETUVTSSJSP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: In vitro inhibitory activity against recombinant human LAR using fluorescein diphosphate (FDP) as a substrate
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.29, ALogP 2.67, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21
InChIKey: MDIRLWZOKMHIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with A98G (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 356.32, ALogP 5.31, HBA 2, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): CC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: DGCGMYNLCDVYMB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards cloned human Dopamine receptor D4 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 228.34, ALogP 3.4, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): c1ccc2c(CN3CCCCC3)c[nH]c2c1
InChIKey: HPKXPFRRVVWAPD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards cloned human Dopamine receptor D4 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 214.31, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): c1ccc(N2CCN(Cc3ccc[nH]3)CC2)cc1
InChIKey: DCDSVYQQSBWIRG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 241.34, ALogP 2.34, HBA 2, HBD 1, PSA 22.27, QED 0.89
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound was measured for its ability to compete with [3H]spiperone binding to the human Dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Ic1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OOEUHRGMLFVKQO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.28, ALogP 3.49, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: ZEQLKYSQIAZNOS-NOLJZWGESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 30 mins before Acetyl-Asp-Glu-Val-Asp-amino-4-methylcoumarin substrate addition measured 1 hr after substrate addition by fluorescence based assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 437.45, ALogP 0.49, HBA 6, HBD 5, PSA 171.13, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: RRWSNCZYJCOEFX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) after 90 mins by TR-FRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 405.29, ALogP 4.5, HBA 5, HBD 3, PSA 105.82, QED 0.58
Compound (SMILES): Cc1nc(N)sc1CCN
InChIKey: LHVRFUVVRXGZPV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Affinity to the Histamine H2 receptor was determined expressed in CHO cell using [125I]iodoaminopotentidine as radioligand
Measurement: Kd = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 157.24, ALogP 0.53, HBA 4, HBD 2, PSA 64.93, QED 0.66
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at human mu opioid receptor expressed in CHO cell membrane assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC(N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: DNCAZYRLRMTVSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity towards mGluR1a was determined
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.2, ALogP 0.64, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): O=C(O)CN1C(=O)C(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: YREIRIKJAMPPHC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against partially purified rat lens Aldose reductase, for experiment 2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 307.22, ALogP -0.03, HBA 6, HBD 1, PSA 138.13, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: SJQBHPJLLIJASD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 2176 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.02, ALogP 5.26, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[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(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DLNQPUNIZRZGQD-VBIHGRSYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1473.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC1CCCCC1)C(N)=O
InChIKey: MYZLOAXXVDGNMQ-FKBYEOEOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 598.59, ALogP 0.89, HBA 7, HBD 7, PSA 234.45, QED 0.13
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(C(N)=O)cc31)[C@@H]2C
InChIKey: NBEPKKBOGWVFFT-HQWCKNPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 326.44, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1
InChIKey: YBGDFSNTQAQYRD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.16, ALogP 3.16, HBA 5, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): Cc1ccc(F)c(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: DHPRWORIQRWDMF-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 = 52.31 nM (pChEMBL 7.28000020980835)
Descriptors: MW 387.5, ALogP 2.97, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1CN2C
InChIKey: KAVKRBZLNSOOJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat was evaluated
Measurement: Ki = 130.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC1N(C)C2
InChIKey: RQOGVFZHGMQLBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards D2 receptor in rat was evaluated
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FOSUHZNVGWOSJD-VBIHGRSYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1507.54
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: OUUNDJJSMFCHDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 466.43, ALogP 4.52, HBA 5, HBD 1, PSA 78.52, QED 0.29
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(=O)CSc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc1)C(=O)N1[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)C[C@H]2CCCC[C@H]21
InChIKey: SQEKFRREQBQUKS-VGSVOMNFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: The concentration required to achieve 50% inhibition against Matrix metalloprotease-1
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1098.73
Compound (SMILES): CC(=O)NC(C(=O)O)[C@@H]1CCC(=C2SCCCS2)C1
InChIKey: HKWKGXXRAPZOMQ-BFHBGLAWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: In vitro inhibitory activity of compound against influenza neuraminidase A
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 301.43, ALogP 2.46, HBA 4, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1
InChIKey: VPPJLAIAVCUEMN-GFCCVEGCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 by stopped flow CO2 hydrase assay
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 250.3, ALogP 0.45, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(C(F)(F)F)ccc2F)CC1
InChIKey: XKCZYCVTPRLLOI-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 = 160.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 441.47, ALogP 3.68, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: JBWGJAYPUVCZHV-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 = 168.28 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.54, ALogP 3.13, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(I)ccc2Cl)CC1
InChIKey: BVYRODJRYHZDHU-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 = 803.57 nM (pChEMBL 6.090000152587891)
Descriptors: MW 515.82, ALogP 3.78, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)ccc2Cl)CC1
InChIKey: BQIVUTQNTYCGLI-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 = 10.05 nM (pChEMBL 8)
Descriptors: MW 407.92, ALogP 3.31, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): N#Cc1ccc(Cl)cc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: GUJILKGAXBCELS-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 = 17.01 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.94, ALogP 3.04, HBA 5, HBD 0, PSA 67.65, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC1CCCCC1)C(N)=O
InChIKey: LVVKADMQGHJKID-FKBYEOEOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of [35S]-labeled SH2-GST Abl binding to the phospho-PDGF receptor intracellular domain
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 632.6, ALogP 1.64, HBA 6, HBD 7, PSA 225.22, QED 0.13
Compound (SMILES): Cc1ccc(Cl)c(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: MIFOAIQVLLADSX-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 = 193.29 nM (pChEMBL 6.710000038146973)
Descriptors: MW 403.95, ALogP 3.48, HBA 4, HBD 0, PSA 43.86, QED 0.72