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: Antiproliferative activity against human CCRF-SB cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-SB
- Target name: CCRF-SB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C2CCC(N2)C(=O)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL228761
- Molecule type: Small molecule
- Molecular weight: 230.27
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 0.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2cc(CN3CC4CCC(C3)N4Cc3ccnc(-c4cccc(OC)c4)c3)ccn2)c1
- Properties:
- ChEMBL ID: CHEMBL376333
- Molecule type: Small molecule
- Molecular weight: 506.65
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 50.72
- LogP: 5.68
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]U69593 from human cloned kappa-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6cnn(C)c6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
- Properties:
- ChEMBL ID: CHEMBL5624647
- Molecular weight: 606.72
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 94.92
- LogP: 4.56
- Rotatable bonds: 8
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2432; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(N)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
- Properties:
- ChEMBL ID: CHEMBL5630896
- Molecular weight: 498.62
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.02
- LogP: 4.16
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at alpha 1A adrenergic receptor (unknown origin) by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL142635
- Preferred name: NAFTOPIDIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.17
- LogP: 3.41
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 555; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: Cc1cccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)c1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4224703
- Molecule type: Small molecule
- Molecular weight: 513.55
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 6.66
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ERK1/2 phosphorylation in human PC3 cells at 0.5 uM after 24 hrs by Western blotting relative to beta-actin
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: Mitogen-activated protein kinase; ERK1/ERK2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2cccnc2)CSC/C1=C\c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL2036344
- Molecule type: Small molecule
- Molecular weight: 294.38
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.85
- LogP: 3.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## 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=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1439938
- Molecule type: Small molecule
- Molecular weight: 456.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 81.68
- LogP: 3.8
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant mu opioid receptor expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(C[C@H](CCO)C(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL3309510
- Molecule type: Small molecule
- Molecular weight: 488.58
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 93.47
- LogP: 2.47
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 94.9; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: CCOC(=O)Cc1c2c(n(Cc3ccccc3)c1O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(O)C2
- Properties:
- ChEMBL ID: CHEMBL3357966
- Molecule type: Small molecule
- Molecular weight: 516.59
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.39
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to beta-2 adrenergic receptor (unknown origin) at 1 to 10000 nM
- Assay organism: Homo sapiens
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1256786
- Preferred name: FORMOTEROL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 344.41
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.82
- LogP: 2.22
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2.51; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: CC(C)NCC(O)c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL434
- Preferred name: ISOPROTERENOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.26
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: 1.13
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Albino Wistar rat CaMK2 autophosphorylation at Thr286 in brain cytosolic fraction using [gamma32P]ATP incubated for 30 secs prior to ATP addition measured after 30 secs
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL180239
- Preferred name: CURCUMIN PYRAZOLE
- Molecule type: Small molecule
- Molecular weight: 364.4
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.6
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16320; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccccc3)n2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL258741
- Molecule type: Small molecule
- Molecular weight: 440.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.74
- LogP: 5.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells harboring ALK G1202R mutation incubated for 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: COc1cc(N2CCN(CCN3CCOCC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL4437262
- Molecule type: Unknown
- Molecular weight: 630.17
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 129.23
- LogP: 4.38
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2170; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCN(CC(=O)N3CCSCC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL4554368
- Molecule type: Unknown
- Molecular weight: 660.22
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 137.07
- LogP: 4.63
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antipsychotic activity in rat schizophrenia model assessed as inhibition of MK801-induced hyperactivity at 10 mg/kg, po
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCC(CO)C3)c2c1
- Properties:
- ChEMBL ID: CHEMBL1939913
- Molecule type: Small molecule
- Molecular weight: 340.43
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.27
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

## 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: Cc1cc(Cl)cc2c(CN3CCCOCC3)c3c(C)n[nH]c3nc12
- Properties:
- ChEMBL ID: CHEMBL1940061
- Molecule type: Small molecule
- Molecular weight: 344.85
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.04
- LogP: 3.6
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(N)nc(SCc2csc(-c3ccccc3Cl)n2)nc1-c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL3234958
- Molecule type: Small molecule
- Molecular weight: 479.97
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 106.94
- LogP: 5.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: N#Cc1c(N)nc(SCc2csc(-c3ccc4c(c3)OCO4)n2)nc1-c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL3234953
- Molecule type: Small molecule
- Molecular weight: 489.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 125.4
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Drug reactivity against serine in PBS buffer by NMR assay
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C#CC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4541377
- Molecule type: Unknown
- Molecular weight: 130.15
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 1.5
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## 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: N#Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL15819
- Preferred name: BENZONITRILE
- Molecule type: Small molecule
- Molecular weight: 103.12
- Heavy atoms: 8
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 23.79
- LogP: 1.56
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against hydroponic culture of s-triazine-susceptible Poa annua at 1000 ppm after 14 days
- Assay organism: Poa annua
- Target name: Poa annua
- Target type: ORGANISM
- Target organism: Poa annua

## Reference Molecule A
- Canonical SMILES: CCNc1nc(NCC)nc(SC)n1
- Properties:
- ChEMBL ID: CHEMBL1888800
- Preferred name: SIMETRYN
- Molecule type: Small molecule
- Molecular weight: 213.31
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.73
- LogP: 1.46
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.72

## 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: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL278489
- Preferred name: DCMU
- Molecule type: Small molecule
- Molecular weight: 233.1
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.34
- LogP: 3.09
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GGTase-1 in human Burkitts lymphoma cell
- Assay organism: Homo sapiens
- Assay cell type: Burkitts lymphoma cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL431828
- Molecule type: Small molecule
- Molecular weight: 452.58
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.11
- LogP: 3.61
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F
- Properties:
- ChEMBL ID: CHEMBL1258350
- Molecule type: Small molecule
- Molecular weight: 510.64
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 95.12
- LogP: 4.1
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ka
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of bovine chymotrypsin
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(CCS)C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1288508
- Molecule type: Protein
- Molecular weight: 1548.86
- Heavy atoms: 108
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 20
- TPSA: 511.9
- LogP: -4.17
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.03

## 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 Ka; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(CCS)C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCS)C1=O
- Properties:
- ChEMBL ID: CHEMBL2368943
- Molecule type: Protein
- Molecular weight: 1562.88
- Heavy atoms: 109
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 20
- TPSA: 503.11
- LogP: -3.83
- Rotatable bonds: 20
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK293 cells using [3H]EB as radioligand
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Ic1cncc(O[C@H]2CCN2)c1
- Properties:
- ChEMBL ID: CHEMBL55138
- Molecule type: Small molecule
- Molecular weight: 276.08
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 1.38
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.06; units nM; pChEMBL 10.21

## Query Molecule B
- Canonical SMILES: O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL497939
- Preferred name: CYTISINICLINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 190.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 34.03
- LogP: 0.55
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.82