jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of TNNI3K
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase TNNI3K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4535474
- Preferred name: BAY-293
- Molecule type: Unknown
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4578164
- Preferred name: MRL-CB1-NC
- Molecule type: Unknown
- Molecular weight: 550.85
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.13
- LogP: 5.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro Muscarinic acetylcholine receptor M2 binding was evaluated in rat brain membranes by using [3H]- Oxo-M
- Assay tissue: Brain
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
- Properties:
- ChEMBL ID: CHEMBL81878
- Molecule type: Small molecule
- Molecular weight: 270.33
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.06
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CCOC(N)=O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL14
- Preferred name: CARBACHOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 182.65
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.32
- LogP: -3.21
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pEC50
- Label type: binary
- Binary semantics: activity
- Assay description: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4593504
- Molecule type: Unknown
- Molecular weight: 323.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.94

## 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 pEC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)N[C@H]1CC[C@H](CN2CCc3ccccc3C2)CC1
- Properties:
- ChEMBL ID: CHEMBL4458270
- Molecule type: Unknown
- Molecular weight: 315.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 2.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP2C19
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H]1C[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1179
- Molecule type: Small molecule
- Molecular weight: 133.19
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.5
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3040; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: Oc1cccc(-c2ccc3cc(O)ccc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL195217
- Molecule type: Small molecule
- Molecular weight: 236.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.92
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antivasopressor activity in iv dosed phenoxybenzamine treated rat assessed as antagonist activity on arginine-vasopressin-induced effect
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2370974
- Molecule type: Unknown
- Molecular weight: 1108.36
- Heavy atoms: 77
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 394.82
- LogP: -1.25
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 20.89; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL435323
- Molecule type: Small molecule
- Molecular weight: 1040.24
- Heavy atoms: 72
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 392.32
- LogP: -2.74
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells assessed as reduction in cell viability measured for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCN1CCC(C2CCN(c3nc(NCc4ccc(Cl)c(F)c4)c4ncn(C5CCCC5)c4n3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL5647193
- Molecular weight: 556.13
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.34
- LogP: 5.27
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2630; units nM; pChEMBL 5.58

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability at 30 to 300 uM after 48 hrs under normoxic condition by MTT assay
- 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: NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccc(I)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4214017
- Molecule type: Small molecule
- Molecular weight: 508.24
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 1.44
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4212937
- Molecule type: Small molecule
- Molecular weight: 372.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 1.25
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TMPRSS2
- Assay organism: Homo sapiens
- Target name: Transmembrane protease serine 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2ccc(-c3ccc(C(=N)N)cc3C)cc2)cc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL147503
- Molecule type: Small molecule
- Molecular weight: 457.58
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.68
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1240; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL590799
- Preferred name: CAMOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 398.42
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 134.81
- LogP: 1.39
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 8.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of PKAC-alpha
- Assay organism: Homo sapiens
- Target name: cAMP-dependent protein kinase catalytic subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC(c2ccc(C(=O)NC3=NCCN3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL4540759
- Preferred name: BI 0054
- Molecule type: Unknown
- Molecular weight: 382.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 73.8
- LogP: 2.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN([C@@H]1CCc2c(CC(=O)O)c3cc(S(C)(=O)=O)ccc3n2C1)S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1643772
- Preferred name: CRTH2-negative-control
- Molecule type: Small molecule
- Molecular weight: 494.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 113.75
- LogP: 2.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse C26 cells assessed as reduction in cell viability by MTT assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
- Properties:
- ChEMBL ID: CHEMBL241806
- Preferred name: TEPHROSIN
- Molecule type: Small molecule
- Molecular weight: 410.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.45
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1350; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)-c1c(oc3c4c(ccc3c1=O)OC(C)(C)C=C4)CO2
- Properties:
- ChEMBL ID: CHEMBL465673
- Preferred name: DEHYDRODEGUELIN
- Molecule type: Small molecule
- Molecular weight: 392.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 67.13
- LogP: 4.55
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S1(=O)CCN(/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
- Properties:
- ChEMBL ID: CHEMBL585736
- Molecule type: Small molecule
- Molecular weight: 591.54
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 99.48
- LogP: 4.27
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 571; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL558598
- Preferred name: RIMONABANT HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 500.26
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 6.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in human IMR32 cells assessed as reduction of cell viability after 24 hrs by resazurin reduction assay
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(/C=C/c2cccc(C(=O)O)c2)cc(C)c1O
- Properties:
- ChEMBL ID: CHEMBL442167
- Molecule type: Small molecule
- Molecular weight: 268.31
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3.88
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.83

## 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: Cc1cc(/C=C/c2cccc(C(=O)Sc3ccccc3)c2)cc(C)c1O
- Properties:
- ChEMBL ID: CHEMBL1213660
- Molecule type: Small molecule
- Molecular weight: 360.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 6.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against Plasmodium falciparum 3D7 trophozoite stage assessed as swollen food vacuole after 3 days by Giemsa staining-based assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC)C(C)C)N(C)C.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3358139
- Molecule type: Small molecule
- Molecular weight: 894.04
- Heavy atoms: 62
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 252.88
- LogP: 1.5
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.06

## 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: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](C)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3358137
- Molecule type: Small molecule
- Molecular weight: 726.84
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 186.04
- LogP: 2.66
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human K562 cells after 3 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1ncnc2c1ncn2CCc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C
- Properties:
- ChEMBL ID: CHEMBL550623
- Molecule type: Small molecule
- Molecular weight: 454.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.73
- LogP: 4.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.44

## 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: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NCCCN(C)C)ncnc21
- Properties:
- ChEMBL ID: CHEMBL559068
- Molecule type: Small molecule
- Molecular weight: 523.56
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.97
- LogP: 5.4
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against PTEN deficient human LNCAP cells after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccc(N)nc4)cc3n2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4068220
- Molecule type: Small molecule
- Molecular weight: 426.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 89.63
- LogP: 2.79
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1130; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccn[nH]2)sc2c(N3CCOCC3)nc(N3C[C@@H](C)O[C@@H](C)C3)nc12
- Properties:
- ChEMBL ID: CHEMBL4076699
- Molecule type: Small molecule
- Molecular weight: 414.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 79.4
- LogP: 2.84
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.96