jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-AMP dependent kinase (PKA) using histone II A protein
- Target name: cAMP-dependent protein kinase (PKA)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL100102
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 100.01
- LogP: 1.64
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: NCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL97026
- Molecule type: Small molecule
- Molecular weight: 270.29
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 100.01
- LogP: 0.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in importin subunit alpha2 expression in human U373MG cells at 5 uM for 2 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: U-373MG ATCC
- Target name: U373 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
- Properties:
- ChEMBL ID: CHEMBL2062865
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.42

## 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/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3628032
- Molecule type: Small molecule
- Molecular weight: 378.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EZH2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EZH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(N(Cc3ccccc3)C(=O)c3cc(C(C)C)c(O)cc3O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5429552
- Molecular weight: 756.94
- Heavy atoms: 56
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 135.2
- LogP: 8.28
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.1

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.7; units nM; pChEMBL 7.93

## Query Molecule B
- Canonical SMILES: CCN(c1cc(-c2ccc(C(=O)O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5398431
- Molecular weight: 517.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.73
- LogP: 4.6
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H460 cells after 72 to 144 hrs by cyquant DNA dye method
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL560895
- Preferred name: SNX-2112
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 464.49
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.24
- LogP: 3.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CN)CC4)c3)c2C1.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL553939
- Molecule type: Small molecule
- Molecular weight: 617.65
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 196.7
- LogP: 2.87
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversal effect on P-gp-mediated multidrug resistance in human KBv200 cells assessed as inhibition of cell proliferation incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: KBv200
- Target name: KBv200
- Target type: CELL-LINE
- Target organism: Homo sapiens

## 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.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## 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 373; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae A-''AD'' after 16 to 20 hrs
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: COc1c(C)c(O)c2c(c1O)[C@@H](CO)N1[C@H]3[C@@H]4[C@@H](C[C@H]([C@H]1C#N)N4C)[C@@H]1OCCN1[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL515816
- Preferred name: CYANOCYCLINE C
- Molecule type: Small molecule
- Molecular weight: 428.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 112.66
- LogP: 0.44
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.58

## 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: COc1c(C)c(O)c2c(c1O)[C@@H](CO)N1[C@H]3[C@@H]4[C@@H](C[C@H]([C@H]1O)N4C)[C@@H]1OCCN1[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL458474
- Preferred name: DIHYDRONAPHTHYRIDINOMYCIN A
- Molecule type: Small molecule
- Molecular weight: 419.48
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 109.1
- LogP: -0.13
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiatherosclerotic activity against high fat/high cholesterol fed LDLR-deficient mouse assessed as apoe gene regulation at 0.6 mg/kg administered with diet for 7 days by Experion chip analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1093532
- Molecule type: Small molecule
- Molecular weight: 442.46
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 5.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.41

## 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)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL59030
- Molecule type: Small molecule
- Molecular weight: 582.06
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 8.09
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human LS174T cells assessed as reduction in cell vaibility at 25 uM by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: LS174T
- Target name: LS174T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](N)C(=O)N1CCN(C(=S)SCc2ccc([N+](=O)[O-])cc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL5395388
- Molecular weight: 465.07
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.71
- LogP: 2.76
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: C[C@H](N)C(=O)N1CCN(C(=S)SCc2ccc([N+](=O)[O-])cc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL5397862
- Molecular weight: 404.95
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.71
- LogP: 2.03
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ZM241385 from adenosine A2A receptor in human HeLa cell membranes incubated for 30 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1nc(N)c(=O)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL1712711
- Molecule type: Small molecule
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.1
- LogP: 0.39
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: Nc1nc(-c2ccccc2)nn1C(=O)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL1340426
- Molecule type: Small molecule
- Molecular weight: 254.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.94
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL2425668
- Molecule type: Small molecule
- Molecular weight: 460.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.97
- LogP: 4.39
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2425664
- Molecule type: Small molecule
- Molecular weight: 474.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 113.04
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Capan-1 cells assessed as reduction in cell growth incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: CAPAN-1
- Target name: CAPAN-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.Cn1cc(-c2nn3cc(-c4ccsc4)nc3s2)c2cc(F)ccc21
- Properties:
- ChEMBL ID: CHEMBL4785878
- Molecule type: Unknown
- Molecular weight: 435.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.12
- LogP: 5.4
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1930; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: Br.c1ccc2c(-c3nn4cc(-c5ccsc5)nc4s3)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4759358
- Molecule type: Unknown
- Molecular weight: 403.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.98
- LogP: 5.25
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Reovirus-1 assessed as reduction of virus induced cytopathicity by cell based assay
- Assay organism: Mammalian orthoreovirus 1
- Target name: Mammalian orthoreovirus 1
- Target type: ORGANISM
- Target organism: Mammalian orthoreovirus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn(CCOC(C)CP(=O)(O)O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1808681
- Molecule type: Small molecule
- Molecular weight: 292.23
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 121.62
- LogP: -0.57
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.6

## 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: Nc1nc2c(ncn2CCOC(CO)CP(=O)(O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1808680
- Molecule type: Small molecule
- Molecular weight: 333.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 176.58
- LogP: -1.74
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Central serotoninmimetic activity in CF mouse assessed as induction of head twitches at 30 mg/kg, ip after 60 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc(-c2cncc(N3CCNCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3250761
- Molecule type: Small molecule
- Molecular weight: 276.77
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 1.97
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.91

## 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: Cc1nccnc1N1CCNCC1.Cl
- Properties:
- ChEMBL ID: CHEMBL3250758
- Molecule type: Small molecule
- Molecular weight: 214.7
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 0.62
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human MDA-MB-231 cells after 24 hrs by MTT 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: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3339258
- Molecule type: Small molecule
- Molecular weight: 602.98
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 162.58
- LogP: 3.52
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(-c3nnc(-c4cccc(C#N)c4)o3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3339267
- Molecule type: Small molecule
- Molecular weight: 593.55
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 186.37
- LogP: 2.74
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Mononuclear cell line assessed as reduction in cell viability incubated for 18 to 20 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Mononuclear cell line
- Target name: Mononuclear cell line
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nnc(C2CCN(C(=O)Nc3ccccc3)CC2)o1)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5575997
- Molecular weight: 451.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.36
- LogP: 3.89
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1NC(=O)CSc1nnc(C2CCN(C(=O)Nc3ccccc3)CC2)o1
- Properties:
- ChEMBL ID: CHEMBL5590246
- Molecular weight: 465.58
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.36
- LogP: 4.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.6