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]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter
- Assay organism: Rattus norvegicus
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3745798
- Molecule type: Small molecule
- Molecular weight: 440.62
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.02; units nM; pChEMBL 10.7

## Query Molecule B
- Canonical SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC(F)(F)C(C)(C)O)CC[C@@H]23)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3746058
- Molecule type: Small molecule
- Molecular weight: 452.63
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.95
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 10.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was measured as selectivity for sigma 1 site over muscarinic (M2) receptor at 10 uM in rat using [3H]QN as radioligand
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=N)Nc1ccccc1C
- Properties:
- ChEMBL ID: CHEMBL282433
- Preferred name: DITOLYLGUANIDINE
- Molecule type: Small molecule
- Molecular weight: 239.32
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 1
- TPSA: 47.91
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2960; units nM; pChEMBL 5.53

## Query Molecule B
- Canonical SMILES: Cl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
- Properties:
- ChEMBL ID: CHEMBL540013
- Molecule type: Small molecule
- Molecular weight: 428.02
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 5.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBsAg secretion by ELISA
- Assay organism: Hepatitis B virus
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3740028
- Molecule type: Small molecule
- Molecular weight: 375.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.88
- LogP: 4.53
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34690; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: CC(C)Cc1nn(-c2nccs2)cc1C(=O)NCc1ccccc1F
- Properties:
- ChEMBL ID: CHEMBL3897395
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.81
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human FRO cells assessed as reduction in cell viability incubated for 72 hrs by Cell-titer 96 aqueous one assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCC[C@H](CCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCOC[C@H](O)CO)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4211931
- Molecule type: Small molecule
- Molecular weight: 578.83
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 156.91
- LogP: 4.16
- Rotatable bonds: 29
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- 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 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CCCCCCCCC[C@H](CCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCOC[C@H](O)CO)OC(=O)C[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4214912
- Molecule type: Small molecule
- Molecular weight: 650.94
- Heavy atoms: 45
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 177.14
- LogP: 4.69
- Rotatable bonds: 33
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GABAA rho1 receptor expressed in TSA201 cells after 1 min by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: TSA201
- Target name: Gamma-aminobutyric acid receptor subunit rho-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCc1cc(O)no1
- Properties:
- ChEMBL ID: CHEMBL273481
- Preferred name: MUSCIMOL
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 114.1
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.28
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 691.83; units nM; pChEMBL 6.16
- type EC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: NCc1cnn(O)c1
- Properties:
- ChEMBL ID: CHEMBL2315213
- Molecule type: Small molecule
- Molecular weight: 113.12
- Heavy atoms: 8
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.07
- LogP: -0.42
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in renal carcinoma xenografted C57BL/6 mouse assessed as effect on visceral coefficient of liver at 0.8 mg/kg, ip
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
- Properties:
- ChEMBL ID: CHEMBL272733
- Preferred name: PIERICIDIN A
- Molecule type: Small molecule
- Molecular weight: 415.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.81
- LogP: 5.46
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## 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: C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
- Properties:
- ChEMBL ID: CHEMBL4092369
- Molecule type: Small molecule
- Molecular weight: 577.72
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 150.96
- LogP: 3.28
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration required for stimulation of [35S]GTP-gamma-S, binding in rat microsomal membranes
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
- Properties:
- ChEMBL ID: CHEMBL151167
- Molecule type: Small molecule
- Molecular weight: 365.99
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 6.49
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
- Properties:
- ChEMBL ID: CHEMBL188
- Preferred name: WIN-552122
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.7
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested in vitro for their inhibitory activity against PC-3(prostate) cell line.
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC
- Properties:
- ChEMBL ID: CHEMBL2368947
- Molecule type: Small molecule
- Molecular weight: 614.75
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 175.37
- LogP: 3.85
- Rotatable bonds: 26
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC
- Properties:
- ChEMBL ID: CHEMBL2367875
- Molecule type: Small molecule
- Molecular weight: 614.75
- Heavy atoms: 41
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 175.37
- LogP: 3.85
- Rotatable bonds: 26
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for its effect on the proliferation of WIL-2-NS cell line.
- Assay organism: Homo sapiens
- Assay cell type: WIL2-NS
- Target name: WIL2-NS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2I)n1
- Properties:
- ChEMBL ID: CHEMBL3350474
- Molecule type: Small molecule
- Molecular weight: 408.15
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 126.66
- LogP: -0.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human vincristine-resistant HL60 cells
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)c2coc3cc(Br)c(O)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1808012
- Molecule type: Small molecule
- Molecular weight: 347.16
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3Br)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1807999
- Molecule type: Small molecule
- Molecular weight: 470.07
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.81
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SAS cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SAS
- Target name: SAS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3309418
- Molecule type: Small molecule
- Molecular weight: 391.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.77
- LogP: 2.01
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45000; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: COC(=O)CNC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL3309420
- Molecule type: Small molecule
- Molecular weight: 349.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.77
- LogP: 0.95
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SUM185PE
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1
- Properties:
- ChEMBL ID: CHEMBL189584
- Preferred name: PD-173074
- Molecule type: Small molecule
- Molecular weight: 523.68
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 113.53
- LogP: 5.16
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1751
- Preferred name: DIGOXIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 780.95
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 203.06
- LogP: 2.22
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)c3ccc(C)c(CCC(=O)C(C)C)c3CC[C@]12C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL456728
- Preferred name: DAEDALEANIC ACID A
- Molecule type: Small molecule
- Molecular weight: 482.71
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 6.44
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-thrombin (unknown origin) using pyroGlu-Pro-Arg-pNA as substrate assessed as release of pNA after 10 to 120 mins by spectrophotometric method
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1
- Properties:
- ChEMBL ID: CHEMBL3902498
- Molecule type: Small molecule
- Molecular weight: 631.73
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.72
- LogP: 5.68
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3ccnn3C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
- Properties:
- ChEMBL ID: CHEMBL3951940
- Molecule type: Small molecule
- Molecular weight: 589.7
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 127.4
- LogP: 6
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 72 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4467825
- Molecule type: Unknown
- Molecular weight: 536.82
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.77
- LogP: 6.39
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5030; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: C/C(=N\Nc1nc(C)c(-c2ccccc2)s1)c1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4462151
- Molecule type: Unknown
- Molecular weight: 530.63
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.66
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.3