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: Functional Assay: HEK293 cells stably expressing canine TRPM8 were routinely grown as monolayers in Dulbecco's minimum essential medium supplemented with 10% FBS, 2 mM L-glutamine, 100 units/mL penicillin, 100 μg/mL streptomycin and 400 μg/mL G418. Cells were maintained in 5% CO2 at 37° C. At 24 hr prior to assay, cells were seeded in black wall, clear-base poly-D-lysine coated 384-well plates (BD Biosciences, NJ, USA) at a density of 5,000 cells per well in culture medium and grown overnight in 5% CO2 at 37° C. On assay day, growth media was removed, and cells were loaded with Calcium 3 Dye (Molecular Devices) for 35 min at 37° C., under 5% CO2 and then incubated for 25 min at room temperature and atmosphere. Subsequently, cells were tested for agonist-induced increases in intracellular Ca2+ levels using FLIPR™ or FDSS. Cells were treated with compounds of the formula (I) at varying concentrations and intracellular Ca2+ was measured for 5 min prior to the addition of icilin to each well to achieve a final concentration that produces an approximately 80% maximal response.
- Assay cell type: HEK293
- Target name: Transient receptor potential M8 protein
- Target type: SINGLE PROTEIN
- Target organism: Canis familiaris

## Reference Molecule A
- Canonical SMILES: Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2cc(-c3ccccc3C(F)(F)F)nc(C#N)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3983773
- Molecule type: Small molecule
- Molecular weight: 458.88
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.18
- LogP: 5.87
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6; comment 421543

## Query Molecule B
- Canonical SMILES: Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2cc(-c3ccccc3C(F)(F)F)nc(N3CCCCC3)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3890761
- Molecule type: Small molecule
- Molecular weight: 517
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.63
- LogP: 6.99
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CDK2/Cyclin A
- Target name: Cyclin-dependent kinase 2/cyclin A
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2cc(Cl)c(Cl)cc2n1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1946633
- Molecule type: Small molecule
- Molecular weight: 269.17
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 4.77
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.73

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)c1nc2cc(Cl)c(Cl)cc2n1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1946636
- Molecule type: Small molecule
- Molecular weight: 297.23
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.58
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 assessed as reduction of virus-induced cytopathic effect in MT4 cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.9; units nM; pChEMBL 9.05

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
- Properties:
- ChEMBL ID: CHEMBL234401
- Molecule type: Small molecule
- Molecular weight: 336.8
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.93
- LogP: 2.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HT-29 cells expressing BRAF mutant assessed as depolarization of mitochondrial membrane after 24 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(Nc2ncnc3sc4ccccc4c23)cc1
- Properties:
- ChEMBL ID: CHEMBL1165130
- Molecule type: Small molecule
- Molecular weight: 277.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.81
- LogP: 4.59
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccccc1Nc1ncnc2sc3ccccc3c12
- Properties:
- ChEMBL ID: CHEMBL1165736
- Molecule type: Small molecule
- Molecular weight: 307.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.04
- LogP: 4.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GSK3-beta
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
- Properties:
- ChEMBL ID: CHEMBL597754
- Molecule type: Small molecule
- Molecular weight: 530.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 142.42
- LogP: 0.41
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 358; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
- Properties:
- ChEMBL ID: CHEMBL599224
- Molecule type: Small molecule
- Molecular weight: 369.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 119.03
- LogP: 0.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibition of human plasma renin
- Assay tissue: Plasma
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)C(O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL330093
- Molecule type: Small molecule
- Molecular weight: 683.81
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 162.95
- LogP: 2.74
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3350322
- Molecule type: Small molecule
- Molecular weight: 689.85
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 162.95
- LogP: 3.47
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.33
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Rho-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 2232.82; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: Melanocortin MC3 radioligand binding (ligand: [125I] NDP-alpha-MSH)
- Assay cell type: HEK293
- Target name: Melanocortin receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL91
- Preferred name: MICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.14
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 6.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18485; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL296419
- Preferred name: ASTEMIZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 458.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.32
- LogP: 5.35
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human W1L2 cells
- Assay organism: Homo sapiens
- Assay cell type: WIL2
- Target name: WIL2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCN(Cc1cc2c(O)nc(C)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL123446
- Molecule type: Small molecule
- Molecular weight: 516.4
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.24
- LogP: 4.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(C)CC3)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2417796
- Molecule type: Small molecule
- Molecular weight: 628.58
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 86.6
- LogP: 3.41
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition against ovine Prostaglandin G/H synthase 2
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
- Properties:
- ChEMBL ID: CHEMBL122
- Preferred name: ROFECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 427.9; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL69197
- Molecule type: Small molecule
- Molecular weight: 340.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human ASPC1 cells assessed as inhibition of cell growth by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2nnc(NC(=O)CCCCCCC(=O)NO)s2)s1
- Properties:
- ChEMBL ID: CHEMBL5272141
- Molecular weight: 368.48
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.21
- LogP: 3.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL3329991
- Molecule type: Small molecule
- Molecular weight: 399.47
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 111.29
- LogP: 2.52
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pgp measured as inhibition of [3H]vinblastine basolateral to apical transport in Caco-2 cells
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CCc2ccccc2OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL214739
- Molecule type: Small molecule
- Molecular weight: 318.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 18.46
- LogP: 5.06
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 92800; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for FLT3(ITD) kinase domain
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
- Properties:
- ChEMBL ID: CHEMBL91829
- Preferred name: RUBOXISTAURIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 468.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.5
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL502835
- Preferred name: NINTEDANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 539.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.22
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in hepatocytes
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: c1ccc2c3c([nH]c2c1)CNCC3
- Properties:
- ChEMBL ID: CHEMBL269236
- Preferred name: TRYPTOLINE
- Molecule type: Small molecule
- Molecular weight: 172.23
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 27.82
- LogP: 1.81
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.62

## 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: CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1ccccc21
- Properties:
- ChEMBL ID: CHEMBL1271835
- Molecule type: Small molecule
- Molecular weight: 438.62
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 46.85
- LogP: 5.87
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity in un-parasitized erythrocytes assessed as morphological changes at 6.25 ug/ml after 48 hrs by phase contrast microscopy
- Assay cell type: Erythrocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)COc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL1929191
- Molecule type: Small molecule
- Molecular weight: 401.64
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 5.58
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.63

## 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: CC(C)c1c(OCC(O)CNCc2ccccc2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL1929190
- Molecule type: Small molecule
- Molecular weight: 449.68
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 6.37
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0