jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1C[C@H]2CC[C@@H](C1)N2)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1774024
- Molecule type: Small molecule
- Molecular weight: 486.44
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: 4.15
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1584.89; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
- Properties:
- ChEMBL ID: CHEMBL1774023
- Molecule type: Small molecule
- Molecular weight: 460.41
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: 3.66
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CMV-fused ERalpha-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of estradiol-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cccc(OCc2oc(-c3ccccc3OC)nc2C)c1
- Properties:
- ChEMBL ID: CHEMBL4202476
- Molecule type: Small molecule
- Molecular weight: 353.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.79
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5200; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL4211975
- Molecule type: Small molecule
- Molecular weight: 353.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.79
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU145 cells after 72 hrs by MTT 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(CCN2C=CC=C3C2=Nc2ccccc2OS3(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL458673
- Molecule type: Small molecule
- Molecular weight: 382.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 68.2
- LogP: 3.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: COc1ccc(CCc2cccc3c(=O)c4ccccc4[nH]c23)cc1
- Properties:
- ChEMBL ID: CHEMBL2316626
- Molecule type: Small molecule
- Molecular weight: 329.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by Lineweaver-Burk plot analysis
- Assay organism: Homo sapiens
- Target name: Cathepsin L2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2[nH]c2cc(OCc3ccccc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL2042465
- Molecule type: Small molecule
- Molecular weight: 301.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: O=c1c2cc(OCc3ccccc3)ccc2[nH]c2ccc([N+](=O)[O-])cc12
- Properties:
- ChEMBL ID: CHEMBL2042470
- Molecule type: Small molecule
- Molecular weight: 346.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.23
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR (unknown origin) after 40 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1cnc(C#Cc2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cn1
- Properties:
- ChEMBL ID: CHEMBL3416636
- Molecule type: Small molecule
- Molecular weight: 502.96
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 98.84
- LogP: 5.58
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.3

## 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 372; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: Fc1cccc(COc2ccc(Nc3ncnc4sc(C#CC5CCCN5)cc34)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3416635
- Molecule type: Small molecule
- Molecular weight: 478.98
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 59.07
- LogP: 5.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human taxol-resistant CCRF-CEM cells after 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1795834
- Molecule type: Small molecule
- Molecular weight: 574.31
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.18
- LogP: 7.06
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4580; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1795970
- Molecule type: Small molecule
- Molecular weight: 587.51
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.41
- LogP: 8.09
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 infected in erythrocytes assessed as reduction in [3H]hypoxanthine incorporation preincubated for 48 hrs followed by [3H]hypoxanthine addition and measured after 18 hrs by topcount scintillation counting analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 131; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2CC[C@@H](O)CP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4642535
- Molecule type: Unknown
- Molecular weight: 347.18
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 173.01
- LogP: -8.63
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT-116 cells
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cnc2c(c1)c(-c1noc(-c3cn(C)c4ccc(Br)cc34)n1)cn2C
- Properties:
- ChEMBL ID: CHEMBL5277602
- Molecular weight: 438.29
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.9
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3550; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2nc(-c3cn(C)c4ncc(Cl)cc34)no2)c2cc(Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL5283955
- Molecular weight: 442.7
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 61.67
- LogP: 5.2
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of thrombin
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1
- Properties:
- ChEMBL ID: CHEMBL303992
- Molecule type: Small molecule
- Molecular weight: 336.4
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.01
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
- Properties:
- ChEMBL ID: CHEMBL62492
- Molecule type: Small molecule
- Molecular weight: 358.83
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.01
- LogP: 3.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in rat C6 cells assessed as decrease in cell number in S phase at 10 uM after 36 hrs by propidium iodide staining-based flow cytometric analysis relative to control
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: C6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3613648
- Molecule type: Small molecule
- Molecular weight: 473.49
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 137.59
- LogP: 2.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.24

## 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: O=C(O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc2c(=O)c3ccccc3[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3613647
- Molecule type: Small molecule
- Molecular weight: 556.58
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 168.9
- LogP: 1.92
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays were carried out using the method of Anastassiadis et al., Nat. Biotechnol. (2011) Vol. 29, No. 11, pp. 1039-1045 (which is herein incorporated by reference in its entirety); 10 uM was the starting concentration with a 3-fold series dilution (10 doses) and the final ATP concentration was 10 uM.
- Target name: Tyrosine-protein kinase Lck
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL576982
- Preferred name: QUIZARTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 560.68
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.16
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.26

## 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 57.8; units nM; pChEMBL 7.24; comment 1236741

## Query Molecule B
- Canonical SMILES: COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL6002371
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 76.37
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 9.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged human DNAJC7 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
- Assay organism: Homo sapiens
- Target name: DnaJ homolog subfamily C member 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1CCc2c(sc(NC(=O)CCCC(=O)Nc3sc4c(c3C(N)=O)CCC(CC)C4)c2C(N)=O)C1
- Properties:
- ChEMBL ID: CHEMBL5561795
- Molecular weight: 544.74
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 144.38
- LogP: 4.78
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.34

## 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 IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)sc(C)c1C
- Properties:
- ChEMBL ID: CHEMBL5558644
- Molecular weight: 470.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 120.35
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in 0.05 to 0.1% DMSO
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)c2csc(-c3c[nH]c4ccccc34)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3618267
- Molecule type: Small molecule
- Molecular weight: 349.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.01
- LogP: 4.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: soluble label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)c2csc(-c3c[nH]c4ccccc34)n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3618268
- Molecule type: Small molecule
- Molecular weight: 379.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.24
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against mefloquine resistant Plasmodium falciparum Thai assessed as parasitic growth inhibition measured after 48 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@H]1C[C@@H]2C[C@@H]3CC[C@H]4OC(C(F)(F)F)=C(COCCOC(=O)CCC(=O)OC(c5cc(C(F)(F)F)nc6c(C(F)(F)F)cccc56)C5CCCCN5)[C@H](C1)[C@]24OO3
- Properties:
- ChEMBL ID: CHEMBL5400440
- Molecular weight: 838.76
- Heavy atoms: 58
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 114.44
- LogP: 8.47
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: CC1=C(CN2CCCCC2C(O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)[C@@H]2C[C@@H](C)C[C@@H]3C[C@]4(C)CC[C@@H](O1)[C@@]32OO4
- Properties:
- ChEMBL ID: CHEMBL5411717
- Molecular weight: 654.69
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 64.05
- LogP: 8.14
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.Cl.N#Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1
- Properties:
- ChEMBL ID: CHEMBL4583220
- Molecule type: Unknown
- Molecular weight: 653.56
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.41
- LogP: 6.75
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27600; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: Cl.Cl.O=C(Nc1cnc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1cnc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4448313
- Molecule type: Unknown
- Molecular weight: 648.51
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 97.4
- LogP: 5.81
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.14