jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed as reduction in EGF-induced STAT3 phosphorylation at 25 uM preincubated for 2 hrs followed by EGF stimulation for 10 mins by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/c1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OCCCN4CCOCC4)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4173696
- Molecule type: Small molecule
- Molecular weight: 547.7
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 81.21
- LogP: 4.61
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.31

## 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: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
- Assay organism: Pneumocystis carinii
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Pneumocystis carinii

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL264386
- Molecule type: Small molecule
- Molecular weight: 324.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.18
- LogP: 2.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: Cc1c(CN(C)c2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
- Properties:
- ChEMBL ID: CHEMBL82975
- Molecule type: Small molecule
- Molecular weight: 363.25
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.95
- LogP: 3.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse L1210 cells after 48 hrs by XTT assay
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(N=C2c3ccccc3C(=O)c3ccccc32)cc1O
- Properties:
- ChEMBL ID: CHEMBL1814612
- Molecule type: Small molecule
- Molecular weight: 329.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.89
- LogP: 4.11
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## 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: 0.11

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]N/OFQ from human recombinant ORL1 receptor expressed in HEK293 cells at 1 uM after 45 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCC(N2CCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL2064131
- Molecule type: Small molecule
- Molecular weight: 412.58
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.1
- LogP: 2.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.75

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL2064142
- Molecule type: Small molecule
- Molecular weight: 406.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.75
- LogP: 2.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-resistant blood-stage Plasmodium falciparum W2 after 48 hrs by flow cytometric analysis
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL2042184
- Molecule type: Small molecule
- Molecular weight: 601.12
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.19
- LogP: 6.33
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4670; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL2042185
- Molecule type: Small molecule
- Molecular weight: 617.58
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.19
- LogP: 6.84
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PLD2
- Target name: Phospholipase D2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL398567
- Molecule type: Small molecule
- Molecular weight: 421.48
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 85.92
- LogP: 3.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.46

## 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: O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL245621
- Preferred name: HALOPEMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 416.88
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 3.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Adenosine A2 receptor in rat brain membrane, using [3H]-NECA as the radioligand.
- Assay tissue: Brain
- Target name: Adenosine A2 receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2cc3ncn(C)c3cc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL72425
- Molecule type: Small molecule
- Molecular weight: 244.25
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 61.82
- LogP: 0.12
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 58000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: Cn1c(=O)c2c(ncn2C)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL113
- Preferred name: CAFFEINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 194.19
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 61.82
- LogP: -1.03
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of B-Raf V600E mutant preincubated for 1 hr before ATP addition measured after 60 mins by scintillation counting
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c2c1N
- Properties:
- ChEMBL ID: CHEMBL1934646
- Molecule type: Small molecule
- Molecular weight: 527.53
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 148.05
- LogP: 5.28
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- 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; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1
- Properties:
- ChEMBL ID: CHEMBL1934642
- Molecule type: Small molecule
- Molecular weight: 382.45
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 136.02
- LogP: 2.57
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCn1nc(C2CCOCC2)nc1[C@@H]1CCCCN1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4588123
- Molecule type: Unknown
- Molecular weight: 370.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.41
- LogP: 2.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: CN(Cc1cnc2ccccn12)C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL4475584
- Molecule type: Unknown
- Molecular weight: 405.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.98
- LogP: 2.64
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of clpB RNA expression in Mycobacterium tuberculosis H37Rv ATCC 27294 at 2 to 10 ug/ml after 6 hrs by microarray analysis
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CSSc1cccc[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL538132
- Molecule type: Small molecule
- Molecular weight: 173.26
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.94
- LogP: 1.69
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## 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: Oc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL310555
- Preferred name: OXYQUINOLINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 145.16
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 1.94
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus at 20 uL of 1 mg/ml by disc diffusion assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(=O)N1N=C(c2ccc(F)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3612550
- Molecule type: Small molecule
- Molecular weight: 493.37
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.49
- LogP: 6.68
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2=NN(C=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3612548
- Molecule type: Small molecule
- Molecular weight: 475.38
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.49
- LogP: 6.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CCc1cccc(-c2ccc(O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL118512
- Molecule type: Small molecule
- Molecular weight: 209.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 44.02
- LogP: 3.13
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(-c2ccc(OCCCCC(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL591321
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.35
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in mitochondrial membrane potential in human U87MG cells after 72 hrs by TMRM-staining based assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[N+](CC)(CC)CCCCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL4291079
- Molecule type: Small molecule
- Molecular weight: 479.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 2.9
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.21

## 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[N+](CC)(CC)CCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL4280452
- Molecule type: Small molecule
- Molecular weight: 539.5
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 2.91
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Increase
- Label type: binary
- Binary semantics: activity
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1Cc2ccccc2[C@@H]2c3cc(O)c(Br)cc3CC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL68680
- Molecule type: Small molecule
- Molecular weight: 344.25
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.05
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## 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 Increase; comment Not Active

## Query Molecule B
- Canonical SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cc3ccc(O)nc3)c2)c(I)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL325191
- Molecule type: Small molecule
- Molecular weight: 632.19
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 125.9
- LogP: 4.04
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive antagonist activity on oxytocin contractile action in isolated rat uterus
- Assay organism: Rattus norvegicus
- Assay tissue: Uterus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2115109
- Molecule type: Small molecule
- Molecular weight: 1140.4
- Heavy atoms: 79
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 433.47
- LogP: -1.67
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 316.23; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2369383
- Molecule type: Unknown
- Molecular weight: 1245.5
- Heavy atoms: 90
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 12
- TPSA: 449.26
- LogP: 0.17
- Rotatable bonds: 32
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.52