jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human aldosterone synthase transfected in chinese hamster V79 cells after 24 hrs by LC-MS method
- Assay organism: Homo sapiens
- Assay cell type: V79
- Target name: Cytochrome P450 11B2, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(c2ccc(C#N)cc2F)c2cn[nH]c21
- Properties:
- ChEMBL ID: CHEMBL2323959
- Molecule type: Small molecule
- Molecular weight: 255.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.47
- LogP: 3.23
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CC1(C)C[C@H](c2ccc(C#N)cc2)c2cn[nH]c21
- Properties:
- ChEMBL ID: CHEMBL2323958
- Molecule type: Small molecule
- Molecular weight: 237.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.47
- LogP: 3.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Uptake value
- Label type: binary
- Binary semantics: activity
- Assay description: The Biodistribution of the antagonistic compound in male wistar rats, after 15 minutes of injection in the red blood cells expressed as (body weight-corrected) uptake value; Below limit of detection
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)CC1.[I-]
- Properties:
- ChEMBL ID: CHEMBL2092995
- Molecule type: Small molecule
- Molecular weight: 473.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 0.24
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## 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 Uptake value; comment Not Active

## Query Molecule B
- Canonical SMILES: C[N+]1(C)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCCC2)CC1.[I-]
- Properties:
- ChEMBL ID: CHEMBL21905
- Molecule type: Small molecule
- Molecular weight: 473.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 0.24
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCCOCCOCCn1cc(CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23C=Cc2cc([N+](=O)[O-])ccc2O3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23CCc2cc([N+](=O)[O-])ccc2O3)nn1
- Properties:
- ChEMBL ID: CHEMBL5184529
- Molecular weight: 3052.58
- Heavy atoms: 219
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 43
- TPSA: 1010.42
- LogP: 1.76
- Rotatable bonds: 93
- Ring count: 13
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells harboring KRAS G13D/BRAF G464V mutant assessed as inhibition of cell viability after 96 hrs by Celltiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)cc3oc2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL4743982
- Molecule type: Unknown
- Molecular weight: 674.69
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 193.98
- LogP: 3.01
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: Cc1c(Cc2cccc(NS(=O)(=O)NC(C)C)c2F)c(=O)oc2cc(OCCO)ccc12
- Properties:
- ChEMBL ID: CHEMBL4796522
- Molecule type: Unknown
- Molecular weight: 464.52
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.87
- LogP: 2.86
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of neurite outgrowth in rat PC12 cells at 10 uM incubated for 72 hrs in presence of NGF by coomassie brilliant blue staining based fluorescence microscopic analysis
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O[C@H]3C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5403011
- Molecular weight: 1181.51
- Heavy atoms: 82
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 20
- TPSA: 373.41
- LogP: 2.82
- Rotatable bonds: 45
- Ring count: 3
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.03

## 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O[C@H]3C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5397439
- Molecular weight: 1181.51
- Heavy atoms: 82
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 20
- TPSA: 373.41
- LogP: 2.82
- Rotatable bonds: 45
- Ring count: 3
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL522223
- Molecule type: Small molecule
- Molecular weight: 289.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.01
- LogP: 3.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21200; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: C[C@@H](CO)Nc1ccc2ncc(-c3ccc(C#N)cc3)n2n1
- Properties:
- ChEMBL ID: CHEMBL496538
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.24
- LogP: 2.06
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: CYP17 Inhibition Assay: A solution of 6.25 nmol of progesterone (in 5 μl of MeOH) was dissolved in 140 μl of phosphate buffer (0.05 M; pH 7.4; 1 mM MgCl2; 0.1 mM EDTA and 0.1 mM DTT) and preincubated for 5 min at 37 °C. together with 50 μl of NADPH-regenerating system (phosphate buffer with 10 mM NADP®, 100 mM glucose-6-phosphate and 2,5 units of glucose-6-phosphate dehydrogenase) and inhibitor (in 5 μl of DMSO). Control incubations were performed in parallel with 5 μl DMSO without inhibitor. The reaction was started by adding 50 μl of a membrane suspension diluted 1 to 5 in phosphate buffer (0.8 to 1 mg of protein per ml). After thoroughly mixing the components, the mixture was incubated at 37 °C. for 30 min. The reaction was quenched by adding 50 μl of 1 N HCl. The steroids were extracted with 1 ml of EtOAc. After a centrifugation step (5 min at 2,500 g), 900 μl of the organic phase was transferred into an Eppendorf vessel with 250 μl of the incubation buffer and 50 μl of 1 N HCl and again shaken. After the centrifugation, 800 μl of the organic phase was removed, placed into a new vessel and evaporated to dryness. The samples were dissolved in 50 μl of a water-methanol mixture (1:1) and analyzed by HPLC.
- Assay organism: Homo sapiens
- Target name: Steroid 17-alpha-hydroxylase/17,20 lyase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc2cc(-c3cccnc3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL196796
- Molecule type: Small molecule
- Molecular weight: 230.27
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 36.68
- LogP: 3.77
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 686; units nM; pChEMBL 6.16; comment 384953

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL157101
- Preferred name: KETOCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 531.44
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.06
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Uncharacterized protein
- Target type: SINGLE PROTEIN
- Target organism: Pan troglodytes

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc([C@@H](O)C(F)(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1774901
- Molecule type: Small molecule
- Molecular weight: 490.4
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.49
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.3; units nM; pChEMBL 7.95

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccccc2)c2ccc(OCc3c(Cl)ccc(Cl)c3Cl)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3715445
- Molecule type: Small molecule
- Molecular weight: 457.74
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 7.74
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PA-TU-8902 cells after 5 days by MTT assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COC(=O)CCSC/C=C(\C)CCn1cc(CCc2ccc(-c3ccccc3)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL2035530
- Molecule type: Small molecule
- Molecular weight: 449.62
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 5.36
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL23293
- Preferred name: SALIRASIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.55
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 6.9
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as appearance of concentrated and asymmetrically localized nucleus at 10 to 100 uM after 24 hrs by acridine orange/ethidium bromide staining-based fluorescence microscopy
- 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[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL400247
- Preferred name: STIGMASTEROL
- Molecule type: Small molecule
- Molecular weight: 412.7
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 7.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.46

## 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL27246
- Preferred name: CINNAMIC ACID
- Molecule type: Small molecule
- Molecular weight: 148.16
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 1.78
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U87MG cells after 48 hrs by resazurin assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccc(O)cc2)CS(=O)(=O)C/C1=C\c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL3410526
- Molecule type: Small molecule
- Molecular weight: 356.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.67
- LogP: 2.56
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6730; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CSC/C1=C\c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3410540
- Molecule type: Small molecule
- Molecular weight: 382.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 103.35
- LogP: 4.29
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR del E746-A750 mutant-mediated Akt phosphorylation in human HCC827 cells up to 50 nM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL2029436
- Molecule type: Small molecule
- Molecular weight: 590.69
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.17
- LogP: 5.38
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.26

## 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: C=CC(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL2029438
- Molecule type: Small molecule
- Molecular weight: 604.72
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.17
- LogP: 5.38
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Albino mouse assessed as mortality at 500 mg/kg, ip after 24 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)N(C)C(=O)C2(C1=O)C(c1ccc(F)cc1)C(c1ccccc1)=NN2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1830840
- Molecule type: Small molecule
- Molecular weight: 456.48
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.29
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: CN1C(=O)N(C)C(=O)C2(C1=O)C(c1ccc(Cl)cc1Cl)C(c1ccccc1)=NN2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1830839
- Molecule type: Small molecule
- Molecular weight: 507.38
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.29
- LogP: 4.79
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CC(C)(C)C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL115352
- Molecule type: Small molecule
- Molecular weight: 438.62
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.21
- LogP: 3.49
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: NCCc1c[nH]c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL39
- Preferred name: SEROTONIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 176.22
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 62.04
- LogP: 1.37
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 8.92