jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. qHTS profiling of inhibitors of Plasmodium falciparum (3D7) proliferation (acoustic dispense). (Class of assay: confirmatory)
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN1C(=O)C[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]2C(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3348886
- Molecule type: Protein
- Molecular weight: 405.42
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 170.59
- LogP: -2.15
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; value 1.2; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1C[C@@H](C(=O)NC([C@H](C)Cl)[C@H]2O[C@H](S)[C@H](O)[C@@H](O)[C@@H]2O)N(C)C1
- Properties:
- ChEMBL ID: CHEMBL3348850
- Molecule type: Small molecule
- Molecular weight: 424.99
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 102.26
- LogP: 0.35
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in human SH-SY5Y cells assessed as reduction in cell viability at 50 to 100 uM measured after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCC(Sc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5633651
- Molecular weight: 413.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 71.17
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: CCC(Sc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCNCC2)n1
- Properties:
- ChEMBL ID: CHEMBL5631694
- Molecular weight: 399.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 79.96
- LogP: 3.41
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)CCC(=O)OCCCOc4ccc(-c5cc(=S)ss5)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
- Properties:
- ChEMBL ID: CHEMBL4798871
- Molecule type: Unknown
- Molecular weight: 728.91
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 145.66
- LogP: 5.45
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5010; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DNA synthesis in EGF-independent human MCF7 cells assessed as 3H]thymidine incorporation
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc2ncnc(Nc3cccc(I)c3)c2cc1OCC.Cl
- Properties:
- ChEMBL ID: CHEMBL1204262
- Molecule type: Small molecule
- Molecular weight: 471.73
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 5.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1571; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CCOc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCC.Cl
- Properties:
- ChEMBL ID: CHEMBL2447950
- Molecule type: Small molecule
- Molecular weight: 380.28
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MIAPaCa2 cells at 10 ug/mL
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C1OC2=C(C(=O)C[C@H](C)O2)C(=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL457584
- Preferred name: TRICHODION
- Molecule type: Small molecule
- Molecular weight: 238.24
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 0.48
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL457583
- Preferred name: ORSELLINIC ACID
- Molecule type: Small molecule
- Molecular weight: 168.15
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.76
- LogP: 1.1
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as growth inhibition after 1 hr
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(N)=O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2170765
- Molecule type: Small molecule
- Molecular weight: 2486.32
- Heavy atoms: 180
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 25
- TPSA: 716.85
- LogP: 8.46
- Rotatable bonds: 96
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2170769
- Molecule type: Small molecule
- Molecular weight: 2374.1
- Heavy atoms: 172
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 25
- TPSA: 646.53
- LogP: 7.75
- Rotatable bonds: 88
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC10 using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Polyamine deacetylase HDAC10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2012815
- Molecule type: Small molecule
- Molecular weight: 578.75
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.47
- LogP: 3.72
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132H homodimer enzyme is diluted to 0.12 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol) containing 5 μM NADPH and 37.5 μM NADP; 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 60 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: IDH1-R132C homodimer enzyme is diluted to 0.19 μg/ml in 40 μl of Assay Buffer (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA) containing 5 uM NADPH and 28.75 uM NADP. The concentration of alpha-ketoglutarate in the Substrate Buffer is 1 mM.
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4283985
- Molecule type: Small molecule
- Molecular weight: 533.51
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 95.93
- LogP: 4.88
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 617969

## Query Molecule B
- Canonical SMILES: FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4292169
- Molecule type: Small molecule
- Molecular weight: 425.31
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.55
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Farnesyltransferase
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CC(=O)N1C[C@H]2[C@@]3(c4ccccc4)CC[C@H](c4ccccc43)[C@@]2(C(=O)O)C1
- Properties:
- ChEMBL ID: CHEMBL51804
- Molecule type: Small molecule
- Molecular weight: 467.57
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: C=C(C(=O)N1C[C@H]2[C@@]3(c4ccccc4)CC[C@H](c4ccccc43)[C@@]2(C(=O)O)C1)c1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL50637
- Molecule type: Small molecule
- Molecular weight: 479.58
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.84
- LogP: 5.12
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human NCI-H460 cells after 72 hrs by MTS/PMS system based colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)/C(=C\C(=O)Nc1ccc3ncccc3c1)C(=O)N2Cc1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL3422929
- Molecule type: Small molecule
- Molecular weight: 450.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.55
- LogP: 4.39
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14900; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL126077
- Preferred name: INDIRUBIN-3-MONOXIME
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.24
- LogP: 4.42
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP1A2 in human liver microsomes incubated for 15 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL26260
- Preferred name: BETA-NAPHTHOFLAVONE
- Molecule type: Small molecule
- Molecular weight: 272.3
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 4.61
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: COc1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)C[C@@H]4N3CCN(C)CC3)ccc2F)c1
- Properties:
- ChEMBL ID: CHEMBL5570406
- Molecular weight: 520.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 4.67
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
- Assay organism: Homo sapiens
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(CCC(=O)O)ccc1OCc1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4072885
- Molecule type: Small molecule
- Molecular weight: 338.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8600; units nM; pChEMBL 5.07
- type EC50; relation =; value 7943.28; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Cc1cc(COc2ccc(CCC(=O)O)cc2C)cc(Oc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4103243
- Molecule type: Small molecule
- Molecular weight: 376.45
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 5.69
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human PBMC derived PHA-activated T-lymphocytes activation assessed as inhibition of colony formation by measuring reduction in colony forming units at 30 uM incubated for 5 days by bright-field microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: T-cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(=O)NC[C@]1(c2ccsc2)CC[C@H](O)CC1
- Properties:
- ChEMBL ID: CHEMBL5633191
- Molecular weight: 345.46
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.56
- LogP: 3.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccsc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5631442
- Molecular weight: 430.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.66
- LogP: 4.5
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]DMFV from amyloid beta (1 to 42) aggregates
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2cc(=O)c3cc(OCCF)ccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL445193
- Molecule type: Small molecule
- Molecular weight: 299.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.46
- LogP: 3.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 234.3; units nM; pChEMBL 6.63

## Query Molecule B
- Canonical SMILES: Nc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL449230
- Molecule type: Small molecule
- Molecular weight: 255.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.23
- LogP: 3.18
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.58