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 [33P]ATP from human recombinant FLT3 domain after 20 mins by scintillation counting
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cccc(Nc2nc(N)n(-c3ccccn3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL1835866
- Molecule type: Small molecule
- Molecular weight: 309.33
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.75
- LogP: 1.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1835662
- Molecule type: Small molecule
- Molecular weight: 336.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.01
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGFR-2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44.34; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: CCCNC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5631845
- Molecular weight: 415.88
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.4
- LogP: 4.58
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: 518A2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL2151605
- Molecule type: Small molecule
- Molecular weight: 598.82
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.97
- LogP: 7.31
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28990; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCC)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL2151046
- Molecule type: Small molecule
- Molecular weight: 540.79
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.67
- LogP: 7.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human cytomegalovirus Davis infected in human HEL cells assessed as reduction in virus plaque formation measured on 6 to 7 post-viral infection
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HEL
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@](F)(CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL4749149
- Molecule type: Unknown
- Molecular weight: 281.19
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -0.99
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 930; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3126004
- Preferred name: FOSGEMCITABINE PALABENAMIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 580.48
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 164.23
- LogP: 2.64
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PTPLAR (unknown origin)
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein phosphatase F
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(Br)c2)[C@H](OC(=O)c2cc(O)c(O)c(Br)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL4097758
- Molecule type: Small molecule
- Molecular weight: 1010.14
- Heavy atoms: 54
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 276.27
- LogP: 5.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.06

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(OCC(COC(=O)c1cc(O)c(O)c(Br)c1)OC(=O)c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL4068962
- Molecule type: Small molecule
- Molecular weight: 737.1
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 200.28
- LogP: 4.45
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding preincubated for 5 mins followed by SNC80 addition and measured after 1 hr
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(F)cc5F)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL4636305
- Molecule type: Unknown
- Molecular weight: 606.71
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.82
- LogP: 7.09
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.2; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: CN(C)c1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL4649485
- Molecule type: Unknown
- Molecular weight: 613.8
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 58.06
- LogP: 6.88
- Rotatable bonds: 9
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PARP cleavage in apoptotic HUVEC at 50 uM
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C
- Properties:
- ChEMBL ID: CHEMBL216819
- Molecule type: Small molecule
- Molecular weight: 338.39
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.99
- LogP: 0.65
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.75

## 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: COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL217777
- Molecule type: Small molecule
- Molecular weight: 444.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 2.22
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Inosine-5'-monophosphate dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)

## Reference Molecule A
- Canonical SMILES: N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc([N+](=O)[O-])s1
- Properties:
- ChEMBL ID: CHEMBL4581243
- Molecule type: Unknown
- Molecular weight: 333.29
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 167.9
- LogP: 0.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.52

## 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: CC(=O)Nc1ccc(-c2cc(C(=O)O)nc3[nH]nc(-c4ccc(Cl)cc4)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4561888
- Molecule type: Unknown
- Molecular weight: 406.83
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 107.97
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPDPE from Sprague-Dawley rat delta opioid receptor by liquid scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN(CCC(=O)Nc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
- Properties:
- ChEMBL ID: CHEMBL1254685
- Molecule type: Small molecule
- Molecular weight: 364.49
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.86

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

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

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
- Properties:
- ChEMBL ID: CHEMBL38874
- Preferred name: DAMGO
- Molecule type: Small molecule
- Molecular weight: 513.6
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 174.09
- LogP: -0.94
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-1alpha25-(OH)2D3 from full length recombinant rat vitamin D receptor by scintillation counting analysis
- Assay organism: Rattus norvegicus
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL846
- Preferred name: CALCITRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.1; units nM; pChEMBL 10

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C2/[C@H](C)CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3593365
- Molecule type: Small molecule
- Molecular weight: 430.67
- Heavy atoms: 31
- 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: 0.79
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T47D cells after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc(-c2cc(-c3cccs3)c3oc4ccccc4c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL4063501
- Molecule type: Small molecule
- Molecular weight: 361.85
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.03
- LogP: 7.03
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17230; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: Clc1cccc(-c2cc(-c3ccsc3)c3oc4ccccc4c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL4090437
- Molecule type: Small molecule
- Molecular weight: 361.85
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.03
- LogP: 7.03
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Post-emergence phytotoxicity against Glycine max (soybean) assessed as mortality at 1.6 g a.i/10 a applied 11 days after germination as foliar spray
- Assay organism: Glycine max
- Target name: Glycine max
- Target type: ORGANISM
- Target organism: Glycine max

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)nc(Oc2ccccc2C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL2289327
- Molecule type: Small molecule
- Molecular weight: 276.25
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.77
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.89

## 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: COc1cc(OC)nc(Sc2cccc(OC(C)C)c2C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL2289325
- Molecule type: Small molecule
- Molecular weight: 350.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.77
- LogP: 3.13
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human NCI-H460 cells at 1 uM after 48 hrs by sulforhodamine B assay
- 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: Nc1nc(N)c2c(n1)NC(c1ccccc1)C1CCc3ccccc3C1=N2
- Properties:
- ChEMBL ID: CHEMBL1172083
- Molecule type: Small molecule
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.21
- LogP: 3.49
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.62

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2c(n1)NC(c1ccc(F)cc1)C1CCc3ccccc3C1=N2
- Properties:
- ChEMBL ID: CHEMBL1171521
- Molecule type: Small molecule
- Molecular weight: 374.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.21
- LogP: 3.63
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: CEM-c113
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)(OCCC#N)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1
- Properties:
- ChEMBL ID: CHEMBL168943
- Molecule type: Small molecule
- Molecular weight: 581.69
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 132.64
- LogP: 6.85
- Rotatable bonds: 23
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: C=CO[C@H]1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCCCCCOP(=O)(O)OCC4C=CC(n5cc(C)c(=O)[nH]c5=O)O4)CCC32)C1
- Properties:
- ChEMBL ID: CHEMBL353179
- Molecule type: Small molecule
- Molecular weight: 714.88
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 129.08
- LogP: 8.27
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Intrinsic activity evaluated on [35S]GTP -gamma-S binding in Chinese hamster ovarian (CHO) cells, stably expressing human Melatonin receptor type 1A
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL97186
- Molecule type: Small molecule
- Molecular weight: 349.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.47
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: COc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL329263
- Molecule type: Small molecule
- Molecular weight: 323.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.47
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.68