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: Induction of apoptosis in human HCT-116 cells assessed as downregulation of ADSL gene expression at 10 to 500 nM incubated for 6 to 48 hrs by RNA analysis
- 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: CCc1ccc(-c2c3c(nc4cc5c(cc24)OCO5)-c2cc4c(c(=O)n2C3)COC(=O)[C@]4(O)CC)cc1
- Properties:
- ChEMBL ID: CHEMBL5414455
- Molecular weight: 496.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1cc(OC)cc(OC)c1)OCO3
- Properties:
- ChEMBL ID: CHEMBL5430402
- Molecular weight: 528.52
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 118.34
- LogP: 3.49
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV at subtoxic concentration
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C)nc(N2CCOCC2)nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1783488
- Molecule type: Small molecule
- Molecular weight: 327.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.55
- LogP: 2.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.8

## 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: CCOC(=O)c1c(C)nc(Nc2ccccc2O)nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1783484
- Molecule type: Small molecule
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.34
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at adenosine A1 receptor transfected in mouse L(tk-) cells assessed as decrease in forskolin-induced cAMP levels
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1c2ccccc2C[C@H]1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL226694
- Molecule type: Small molecule
- Molecular weight: 678.88
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 140.63
- LogP: 4.47
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.25

## 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: CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL388509
- Molecule type: Small molecule
- Molecular weight: 628.75
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 140.63
- LogP: 2.52
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human adenosine A2B receptor expressed in HEK293 cells assessed as inhibition of NECA-induced increase in cAMP accumulation incubated for 15 mins followed by agonist treatment for 15 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C(=O)O)c4)c3)nc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL4070936
- Molecule type: Small molecule
- Molecular weight: 460.49
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 127.8
- LogP: 2.32
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CC)c1=O
- Properties:
- ChEMBL ID: CHEMBL4067401
- Molecule type: Small molecule
- Molecular weight: 486.45
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 99.73
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to produce 10% reduction in clonogenic survival of GC3/Cl cell line.
- Assay organism: Homo sapiens
- Assay cell type: GC3/Cl
- Target name: GC3/Cl
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)Oc1ccccc1N2CCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL115151
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.86

## 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: OCCN(CCO)CCCN1c2ccccc2Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL112187
- Molecule type: Small molecule
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 56.17
- LogP: 2.61
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Covalent binding affinity to RORgamma (unknown origin) expressed in Escherichia coli assessed as covalent adduct formation incubated for 4 hrs by mass spectrometric analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1C
- Properties:
- ChEMBL ID: CHEMBL5571681
- Molecular weight: 462.57
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.34
- LogP: 4.76
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## 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: C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5565253
- Molecular weight: 482.99
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.34
- LogP: 5.11
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of Escherichia coli DNA cleavage at 4 uM after 1 hr by bromophenol blue staining-based agarose gel electrophoresis
- Assay organism: Escherichia coli
- Target name: DNA
- Target type: NUCLEIC-ACID
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=O)C1=C2c3ccccc3S(=O)(=O)N2CC1
- Properties:
- ChEMBL ID: CHEMBL4204529
- Molecule type: Small molecule
- Molecular weight: 340.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 2.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1=C2c3ccccc3S(=O)(=O)N2CC1
- Properties:
- ChEMBL ID: CHEMBL4208868
- Molecule type: Small molecule
- Molecular weight: 389.52
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.68
- LogP: 3.81
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CEM cells assessed as reduction in cell viability after 72 hrs by resazurin dye based 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: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4285883
- Preferred name: OLEANDRIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 576.73
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120.75
- LogP: 3.68
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](OC(C)=O)[C@H]4O[C@]342)C1
- Properties:
- ChEMBL ID: CHEMBL4442486
- Molecule type: Unknown
- Molecular weight: 444.57
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.36
- LogP: 3.82
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 assessed as growth inhibition by [3H]hypoxanthine incorporation assay
- 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.O=P(O)(O)O.O=P(O)(O)O
- Properties:
- ChEMBL ID: CHEMBL58510
- Preferred name: CHLOROQUINE PHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 515.87
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 183.68
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29.6; units nM; pChEMBL 7.53

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](c2ccc(CN3CCS(=O)(=O)CC3)n2C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL566975
- Molecule type: Small molecule
- Molecular weight: 494.65
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 79.23
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells at 10 uM after 30 mins by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(O)c(O)c1)c1cc(=O)c2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1814057
- Molecule type: Small molecule
- Molecular weight: 297.27
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 2.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## 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(Nc1ccccc1)c1cc(=O)c2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL164457
- Molecule type: Small molecule
- Molecular weight: 265.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.31
- LogP: 3.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ROCK-2 in human GTM3 cells measured up to 2 days by cell impedance assay
- Assay organism: Homo sapiens
- Assay cell type: GTM3
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL599163
- Molecule type: Small molecule
- Molecular weight: 354.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.62
- LogP: 1.25
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 680; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: c1nc(N2CCCC2)c(N2CCCNCC2)nc1-c1cc2cn[nH]c2cn1
- Properties:
- ChEMBL ID: CHEMBL3238166
- Molecule type: Small molecule
- Molecular weight: 364.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 85.86
- LogP: 1.81
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KG-1 cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KG-1
- Target name: KG-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## 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 IC50; relation =; value 1590; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in IGROV1 cells assessed as accumulation at G1/S phase by FAC scan flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: IGROV-1
- Target name: IGROV-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)/C=C/c1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL238173
- Molecule type: Small molecule
- Molecular weight: 402.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 5.65
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## 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)/C=C/c1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCCO3)cc1
- Properties:
- ChEMBL ID: CHEMBL236672
- Molecule type: Small molecule
- Molecular weight: 416.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 5.69
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of pig brain tubulin polymerization measured every 1 min for 40 mins by microplate reader analysis
- Assay organism: Sus scrofa
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2nc(-c3ccccc3)cn2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2322311
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.58
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## 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: COc1cc(C(=O)c2nc(-c3ccccc3)c[nH]2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2323920
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.44
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of 5-(Dimethylamino)-2-{6-[(5-(4-(4-methylpiperidin-1-yl)butyl)naphthalen-2-yl)oxy]hexyl}isoindole-1,3-dione from sigma1 receptor (unknown origin) expressed in human MCF7 cells at 10 uM after 45 and 75 mins by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL60542
- Preferred name: (+)-PENTAZOCINE
- Molecule type: Small molecule
- Molecular weight: 285.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.83

## 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: COc1cc2c(cc1OC)CN(CCCN1CCc3c(OC)cccc3C1=O)CC2
- Properties:
- ChEMBL ID: CHEMBL2437387
- Molecule type: Small molecule
- Molecular weight: 410.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.24
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1