jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in glucose incorporation in human HepG2 cells at 10 uM after 12 hrs by glucose assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3358803
- Molecule type: Small molecule
- Molecular weight: 495.69
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.51
- LogP: 5.76
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.21

## 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: CCCCCCCCCCCC(=O)NNC(=O)C1Sc2ccccc2N(CC)C1=O
- Properties:
- ChEMBL ID: CHEMBL3358802
- Molecule type: Small molecule
- Molecular weight: 433.62
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.51
- LogP: 4.58
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of rabbit muscle glycogen phosphorylase b
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Muscle tissue
- Target name: Glycogen phosphorylase, muscle form
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](c2nc(-c3ccccc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2408224
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.72
- LogP: -1.01
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

## 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 Ki; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3351140
- Molecule type: Small molecule
- Molecular weight: 283.28
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 119.25
- LogP: -1.78
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 cells pretreated for 1 hrs followed by viral infection for 2 hrs and replaced with fresh medium for 48 hrs post infection by qRT-PCR
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero E6
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4065616
- Preferred name: REMDESIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 602.59
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 203.55
- LogP: 2.31
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 770; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: NC(=O)c1nc(F)cnc1O
- Properties:
- ChEMBL ID: CHEMBL221722
- Preferred name: FAVIPIRAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 157.1
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.1
- LogP: -0.58
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-diabetic activity in STZ-induced diabetic Sprague-Dawley rat model assessed as increase in body weight at 9 mg/kg, ip measured at day 28
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(Nc2cccc(F)c2)CC(c2ccc(C(F)(F)F)cc2)N(c2cccc(F)c2)C1c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5598085
- Molecular weight: 646.58
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.57
- LogP: 9.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## 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: CCOC(=O)C1=C(Nc2ccc(F)cc2)CC(c2ccc(C(F)(F)F)cc2)N(c2ccc(F)cc2)C1c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5598380
- Molecular weight: 646.58
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.57
- LogP: 9.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C(CCc2ccccc2)C2CCCCN2)cc1
- Properties:
- ChEMBL ID: CHEMBL219281
- Molecule type: Small molecule
- Molecular weight: 313.87
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CCC(CC)C(c1ccc(Cl)cc1)C1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL219334
- Molecule type: Small molecule
- Molecular weight: 279.85
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Target name: Listeria monocytogenes
- Target type: ORGANISM
- Target organism: Listeria monocytogenes

## Reference Molecule A
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL174
- Preferred name: AMPICILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.41
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.73
- LogP: 0.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.67

## 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 IZ; comment Not Active
- type IZ; comment Not Active
- type IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)n2nnnc2[Se]c2ccc(I)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2262041
- Molecule type: Unknown
- Molecular weight: 505.2
- Heavy atoms: 23
- Hydrogen bond acceptors: 5
- TPSA: 77.74
- LogP: 0.48
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cytosolic form of carbonic anhydrase-1 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(NCc2coc3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3040927
- Molecule type: Small molecule
- Molecular weight: 330.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.4
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 965.03; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)S2)cc1
- Properties:
- ChEMBL ID: CHEMBL3416235
- Molecule type: Small molecule
- Molecular weight: 427.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.83
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against 4th to 5th gametocyte stage of Plasmodium falciparum 3D7elo1-pfs16-CBG99 assessed as inhibition of gametocyte viability by luciferase reporter gene 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](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL207990
- Preferred name: EPOXOMYCIN
- Molecule type: Protein
- Molecular weight: 554.73
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 157.44
- LogP: 1.16
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.8; units nM; pChEMBL 7.93

## Query Molecule B
- Canonical SMILES: CCCNC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC1(CCCCC1)OO5
- Properties:
- ChEMBL ID: CHEMBL3758737
- Molecule type: Small molecule
- Molecular weight: 661.88
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 118.62
- LogP: 6.94
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)c1ccc(N(c2cccc(CN(C)C)c2)C2CCN(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL577359
- Molecule type: Small molecule
- Molecular weight: 498.72
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.03
- LogP: 6.03
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1747; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=O)c1ccc(N(c2cccc(CO)c2)C2CCN(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL577394
- Molecule type: Small molecule
- Molecular weight: 471.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.02
- LogP: 5.46
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against beta-glucosidase in almonds at 1 mM
- Assay organism: Prunus dulcis
- Target name: Beta-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Prunus avium

## Reference Molecule A
- Canonical SMILES: CC1(O)C(=O)N2CCCC2C1O
- Properties:
- ChEMBL ID: CHEMBL200592
- Molecule type: Small molecule
- Molecular weight: 171.2
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: -0.9
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.5

## 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: C[C@@H]1CNC(=O)C(C)(O)C1O
- Properties:
- ChEMBL ID: CHEMBL269329
- Molecule type: Small molecule
- Molecular weight: 159.19
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: -1.14
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)CCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL12420
- Preferred name: N,N-DIMETHYLTRYPTAMINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 188.27
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 2.27
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)C(CCN(C)C)CN2
- Properties:
- ChEMBL ID: CHEMBL352140
- Molecule type: Small molecule
- Molecular weight: 220.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 2.16
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GSK3-beta assessed as beta-casein level by RKO-cell based assay
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2C)c1
- Properties:
- ChEMBL ID: CHEMBL257993
- Molecule type: Small molecule
- Molecular weight: 420.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.39
- LogP: 2.77
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19150; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCNC(=O)c2nc(-c3cccnc3)no2)CC1
- Properties:
- ChEMBL ID: CHEMBL402228
- Molecule type: Small molecule
- Molecular weight: 422.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.62
- LogP: 2.08
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of H2S release in human MCF7 cells at 400 uM measured at 5 hrs by probe 21-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCc1ccccc1.S=P(S)(NCc1ccccc1)c1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3604866
- Molecule type: Small molecule
- Molecular weight: 478.62
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 6.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.22

## 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: C1COCCN1.COc1ccc(P(=S)(S)N2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2158901
- Molecule type: Small molecule
- Molecular weight: 376.48
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 42.96
- LogP: 1.5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells after 24 hrs by Alamar Blue assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N2Cc3cc(C#N)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(OCc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2171841
- Molecule type: Small molecule
- Molecular weight: 633.77
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 100.69
- LogP: 5.7
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 756; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc(C[C@@H]2CN(Cc3cncn3C)c3ccc(C#N)cc3CN2S(=O)(=O)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2171839
- Molecule type: Small molecule
- Molecular weight: 599.76
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 100.69
- LogP: 5.3
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: NCI-H1299
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c2ccc(CNCCOCCOCCOCCC(=O)NCCOc3ccc(CCc4nc5cc(-c6c(C)noc6C)ccc5n4CCN4CCOCC4)cc3F)cc2c2ccc(-c3cc(C)cs3)cc21
- Properties:
- ChEMBL ID: CHEMBL5618784
- Molecular weight: 1014.28
- Heavy atoms: 73
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 139.3
- LogP: 9.45
- Rotatable bonds: 27
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## 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: O=C(O)C(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL13960
- Preferred name: DICHLOROACETIC ACID
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 128.94
- Heavy atoms: 6
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 0.87
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 1