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: Antiviral activity against HIV1 NL4-3
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)N(O)C1
- Properties:
- ChEMBL ID: CHEMBL211315
- Molecule type: Small molecule
- Molecular weight: 250.26
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.32
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3110; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine brain CaM-dependent PDE assessed as inorganic phosphate release in presence of bovine brain calmodulin
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL71
- Preferred name: CHLORPROMAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.87
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10200; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: COc1cc(O)cc(CCc2ccc(O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL448371
- Molecule type: Small molecule
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 1 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(N2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c4ccccc4)c3=O)CC2)c1F
- Properties:
- ChEMBL ID: CHEMBL4593521
- Molecule type: Unknown
- Molecular weight: 715.72
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.04
- LogP: 5.19
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.63; units nM; pChEMBL 8.79

## Query Molecule B
- Canonical SMILES: Cc1c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4449332
- Molecule type: Unknown
- Molecular weight: 739.69
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 112.95
- LogP: 5.65
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-n2cc3c(n2)c(NC(=O)c2ccccc2)nc2ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL242424
- Molecule type: Small molecule
- Molecular weight: 378.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 5.13
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.47

## 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 Ki; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2nc3ccccc3c3cn(-c4ccccc4)nc23)o1
- Properties:
- ChEMBL ID: CHEMBL516966
- Molecule type: Small molecule
- Molecular weight: 368.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.95
- LogP: 4.73
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U2OS cells after 72 hrs by coulter counter analysis
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: U2OS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCc4ccc(CN5C(=O)[C@H]6CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC[C@H]5C(=O)N6)cc4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL2180984
- Molecule type: Small molecule
- Molecular weight: 1566.64
- Heavy atoms: 113
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 24
- TPSA: 521.47
- LogP: -0.08
- Rotatable bonds: 24
- Ring count: 11
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.8; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCc4ccc(CN5C(=O)[C@H]6CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H]5C(=O)N6)cc4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL2180983
- Molecule type: Small molecule
- Molecular weight: 1566.64
- Heavy atoms: 113
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 24
- TPSA: 521.47
- LogP: -0.08
- Rotatable bonds: 24
- Ring count: 11
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against GFP-expressing Toxoplasma gondii type 1 RH strain ip infected in NMRI mouse assessed as decrease in parasite DNA level in lungs at 32 mg/kg, ip administered 3 days postinfection for 5 days by quantitative PCR analysis
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1450
- Preferred name: ATOVAQUONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 366.84
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 5.51
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.76

## 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: CCCCCCCCCCCCc1c(C)n(O)c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1213285
- Molecule type: Small molecule
- Molecular weight: 343.51
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 6.01
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human OVCAR-3 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL5598003
- Molecular weight: 563.58
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.49
- LogP: 5.07
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.31

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL5598141
- Molecular weight: 591.64
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.49
- LogP: 5.85
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CLK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase CLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCN1CCC(C2CCN(c3nc(NCc4ccc(F)c(Cl)c4)c4ncn(CC5CC5)c4n3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5639257
- Molecular weight: 542.1
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.34
- LogP: 4.56
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 194; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: OCCN1CCC(C2CCN(c3nc(NCc4cccc(F)c4F)c4ncn(C5CCCC5)c4n3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5641626
- Molecular weight: 539.68
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.34
- LogP: 4.75
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in trophozoite-induced Plasmodium gallinaceum infected in chick assessed as death at 2.5 mg/kg, sc single dose measured within 48 hrs
- Assay organism: Gallus gallus
- Target name: Gallus gallus
- Target type: ORGANISM
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2cc([S+]([O-])c3ccc(Cl)cc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL3246131
- Molecule type: Small molecule
- Molecular weight: 318.79
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.88
- LogP: 2.61
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## 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: Nc1nc(N)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL268584
- Molecule type: Small molecule
- Molecular weight: 350.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.96
- LogP: 2.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4Cl)s3)cc12
- Properties:
- ChEMBL ID: CHEMBL1080891
- Molecule type: Small molecule
- Molecular weight: 398.92
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.51
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## 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 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12
- Properties:
- ChEMBL ID: CHEMBL1080911
- Molecule type: Small molecule
- Molecular weight: 432.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.51
- LogP: 4.39
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: Relative agonist molar potency on the electrically stimulated guinea pig myenteric plexus longitudinal muscle preparation at 10e-6; Inactive
- Assay organism: Cavia porcellus
- Assay tissue: Muscle tissue
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCC[C@H]1CN(C)CC[C@@]1(OC(=O)CC)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL164981
- Molecule type: Small molecule
- Molecular weight: 305.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.85

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC[C@H]1CN(C)CC[C@@]1(OC(=O)CC)c1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL348986
- Molecule type: Small molecule
- Molecular weight: 317.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Mycobacterium smegmatis MC2 155 by paper disc diffusion assay
- Assay organism: Mycolicibacterium smegmatis
- Target name: Mycolicibacterium smegmatis
- Target type: ORGANISM
- Target organism: Mycolicibacterium smegmatis

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cc(-c2nc3cc(C(=O)O)ccc3o2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3601930
- Molecule type: Small molecule
- Molecular weight: 312.28
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.66
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## 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: CC(=O)Nc1cc(-c2nc3cc(CO)ccc3o2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3601932
- Molecule type: Small molecule
- Molecular weight: 298.3
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.59
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human DPP4 after 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC(=O)N1CCN(C(=O)c2cc(Cl)ccn2)CC1)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL2069857
- Molecule type: Small molecule
- Molecular weight: 440.85
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.53
- LogP: 2.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42.2; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: N[C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL2069829
- Molecule type: Small molecule
- Molecular weight: 440.4
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.71
- LogP: 2.76
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FLT3-ITD mutant-driven human MOLM14 cell proliferation after 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
- Properties:
- ChEMBL ID: CHEMBL2105728
- Preferred name: CRENOLANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.43
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: N=C(NO)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4078141
- Molecule type: Small molecule
- Molecular weight: 336.78
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 95.02
- LogP: 3.17
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Hs578Bst cells at 40 uM after 72 hrs by CellTiter-Glo assay relative to untreated control
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
- Properties:
- ChEMBL ID: CHEMBL1453
- Preferred name: DIGITOXIGENIN
- Molecule type: Small molecule
- Molecular weight: 374.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.6
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49800; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@](O)(C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2023571
- Molecule type: Small molecule
- Molecular weight: 698.8
- Heavy atoms: 49
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 225.06
- LogP: -0.6
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.42