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: Reduction in MYC mRNA expression in resistant human MCF7 cells harboring ERalpha D538G mutant at 5 uM by real-time quantitative polymerase chain reaction (RT-qPCR) analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5565514
- Molecular weight: 1156.32
- Heavy atoms: 81
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 223.98
- LogP: 7.64
- Rotatable bonds: 22
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5567374
- Molecular weight: 1124.32
- Heavy atoms: 79
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 205.52
- LogP: 9.17
- Rotatable bonds: 20
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pD2 app
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity of compound against Beta-2 adrenergic receptor in isolated guinea pig trachea; Inactive at a concentration of 10e-4 M/L
- Assay organism: Cavia porcellus
- Assay tissue: Trachea
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Oc1nc2ccccc2n1C1CCN(CC(O)C2=COc3ccccc3O2)CC1
- Properties:
- ChEMBL ID: CHEMBL360139
- Molecule type: Small molecule
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.98
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.71

## 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 pD2 app; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL6995
- Preferred name: PRACTOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.34
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 70.59
- LogP: 1.38
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Synergistic antibacterial activity against Escherichia coli 94474 in presence of moxifloxacin by Checkerboard assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)CCCCCCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4777406
- Molecule type: Unknown
- Molecular weight: 857.09
- Heavy atoms: 61
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 249.24
- LogP: 1.91
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.07

## 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: CCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)CCCCCCCCCCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C)C(=O)N[C@@H](CCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4763610
- Molecule type: Unknown
- Molecular weight: 957.21
- Heavy atoms: 68
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 304.36
- LogP: 0.75
- Rotatable bonds: 30
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards recombinant human Adenosine A2a receptor was determined using [3H]CGS-21680 (10 nM) as radioligand
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL431733
- Preferred name: NAMODENOSON
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 544.74
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 134.42
- LogP: 1.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5360; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL119709
- Preferred name: IB-MECA
- Molecule type: Small molecule
- Molecular weight: 510.29
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 134.42
- LogP: 0.41
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
- Assay organism: Anopheles gambiae
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Anopheles gambiae

## Reference Molecule A
- Canonical SMILES: CCCC(C)n1cc(C(=O)C(F)F)cn1
- Properties:
- ChEMBL ID: CHEMBL3623557
- Molecule type: Small molecule
- Molecular weight: 216.23
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 2.69
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29.1; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CCCC(C)n1cc(C(=O)C(F)(F)F)cn1
- Properties:
- ChEMBL ID: CHEMBL3623550
- Molecule type: Small molecule
- Molecular weight: 234.22
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat 5HT3A receptor expressed in xenopus oocytes assessed as inhibition of 5HT-induced effect by electrophysiological method
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: 5-hydroxytryptamine receptor 3A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL2204360
- Molecule type: Small molecule
- Molecular weight: 334.92
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 15.27
- LogP: 4.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.18; units nM; pChEMBL 9.74

## Query Molecule B
- Canonical SMILES: Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
- Properties:
- ChEMBL ID: CHEMBL46
- Preferred name: ONDANSETRON
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.82
- LogP: 3.13
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human THUMPD1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: THUMP domain-containing protein 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 = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 75000.23; units nM; pChEMBL 4.12

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

## Reference Molecule A
- Canonical SMILES: O=c1c2cc(Cl)ccc2nc2n1CCc1c-2[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL85106
- Molecule type: Small molecule
- Molecular weight: 321.77
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.68
- LogP: 3.75
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

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

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

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL85139
- Preferred name: RUTAECARPINE
- Molecule type: Small molecule
- Molecular weight: 287.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.68
- LogP: 3.1
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human SphK1 expressed in baculovirus infected Sf9 cells assessed as decrease in [33P]SIP production using varying level of D-erythro-sphingosine as substrate in presence of [gamma33P]-ATP by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Sphingosine kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4462152
- Molecule type: Unknown
- Molecular weight: 509.96
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.26
- LogP: 5.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9600; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
- Properties:
- ChEMBL ID: CHEMBL4453931
- Molecule type: Unknown
- Molecular weight: 535.88
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.26
- LogP: 5.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the growth inhibition of P388/S, cells.
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NCCO)C(O)C(C)O1
- Properties:
- ChEMBL ID: CHEMBL279413
- Molecule type: Small molecule
- Molecular weight: 587.58
- Heavy atoms: 42
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 212.31
- LogP: -0.38
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human pre-hsa-mir-155 miRNA assessed as increase in fluorescence after 30 mins by fluorimetry
- Assay organism: Homo sapiens
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL1290131
- Molecule type: Small molecule
- Molecular weight: 460.97
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 84.07
- LogP: 4.65
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
- Properties:
- ChEMBL ID: CHEMBL284328
- Preferred name: HOMIDIUM BROMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 394.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.92
- LogP: 1.14
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity as reduced parasitaemia after 48 hrs against chloroquine, pyrimethamine and proguanil-resistant Plasmodium falciparum W2 infected in type A+ human erythrocytes by flow cytometry
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: ClC(Cl)(Cl)c1nc(N2CCCC2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL557242
- Molecule type: Small molecule
- Molecular weight: 316.62
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.02
- LogP: 4.06
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41500; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccccc1Nc1nc(C(Cl)(Cl)Cl)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL550592
- Molecule type: Small molecule
- Molecular weight: 406.62
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 6.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4212403
- Molecule type: Small molecule
- Molecular weight: 386.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.35
- LogP: 5.22
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## 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 2300; units nM; pChEMBL 5.64
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OCCO)c1
- Properties:
- ChEMBL ID: CHEMBL4203293
- Molecule type: Small molecule
- Molecular weight: 416.48
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.58
- LogP: 4.58
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Akt1 by cell-based assay
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2cc3cccnc3nc2-c2ccc(CN3CCC(c4cc(-c5ccncc5)[nH]n4)CC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL261540
- Molecule type: Small molecule
- Molecular weight: 522.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.59
- LogP: 7.13
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.25

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 369; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: O=C1N=CC=C2N=C(c3ccc(CN4CCC(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)C(c3ccccc3)=CC12
- Properties:
- ChEMBL ID: CHEMBL262341
- Molecule type: Small molecule
- Molecular weight: 539.64
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.49
- LogP: 5.24
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MGC-803 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: MGC-803
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C=CC[C@H](COc2ccc(C3CCCCC3)cc2)O1
- Properties:
- ChEMBL ID: CHEMBL4786490
- Molecule type: Unknown
- Molecular weight: 286.37
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10593; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: O=C1C=CC[C@H](COc2ccccc2Cc2ccccc2)O1
- Properties:
- ChEMBL ID: CHEMBL4782093
- Molecule type: Unknown
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 3.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.64