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 MGC803 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: MGC-803
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4170232
- Molecule type: Small molecule
- Molecular weight: 466.57
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 78.61
- LogP: 5.15
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22710; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: c1ccc(Cn2cc(Cc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4160014
- Molecule type: Small molecule
- Molecular weight: 404.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.38
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EPHB4
- Target name: Ephrin type-B receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
- Properties:
- ChEMBL ID: CHEMBL1929238
- Molecule type: Small molecule
- Molecular weight: 554.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.99
- LogP: 5.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8700; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL103667
- Preferred name: DORAMAPIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 527.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV Con1 by cell based-luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL297884
- Preferred name: CILUPREVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 774.94
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 181.31
- LogP: 6.05
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1241333
- Molecule type: Small molecule
- Molecular weight: 762.93
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 181.31
- LogP: 5.76
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GOAT expressed in baculovirus infected sf9 insect cell microsomes using biotinylated des-acyl ghrelin and octanoyl-CoA as substrate incubated for 15 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Ghrelin O-acyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C(F)(F)F)ccc1COc1cc(Cl)c2cc(CC(=O)O)sc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL4785875
- Molecule type: Unknown
- Molecular weight: 450.27
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 6.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.51

## 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: O=C(O)c1ccc2oc(SCc3ccc(Cl)cc3Cl)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4791105
- Molecule type: Unknown
- Molecular weight: 354.21
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.33
- LogP: 5.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human NCI-SNU-16 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: SNU-16
- Target name: SNU-16
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL513909
- Preferred name: BI-2536
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 521.67
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.93
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 107.42; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
- Properties:
- ChEMBL ID: CHEMBL1673039
- Molecule type: Small molecule
- Molecular weight: 459.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 77.07
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1CCN(c2nccc(Nc3cc4[nH]c(-c5cn[nH]c5)cc4cn3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3354186
- Molecule type: Small molecule
- Molecular weight: 390.45
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 107.64
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: COC1CCN(c2nccc(Nc3cc(NC(=O)c4c(Cl)cccc4Cl)ccn3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3352835
- Molecule type: Small molecule
- Molecular weight: 473.36
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.27
- LogP: 4.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human TAAR1 receptor expressed in HEK293T cells cotransfected with beta-2 receptor assessed as inhibition of beta-PEA-induced cAMP production at 100 uM by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Trace amine-associated receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1cccc(COc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL294703
- Molecule type: Small molecule
- Molecular weight: 226.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 59.1
- LogP: 2.55
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.62

## 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: CCC(=O)/N=C(\N)Nc1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1320263
- Molecule type: Small molecule
- Molecular weight: 232.24
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 93.51
- LogP: 1.49
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MDA-MB-361 cells at 25 uM after 48 hrs by WST1 assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-361
- Target name: MDA-MB-361
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1c(C(C)C)cccc1C(C)C
- Properties:
- ChEMBL ID: CHEMBL1812763
- Molecule type: Small molecule
- Molecular weight: 488.76
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 10.32
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.12

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Oc1ccccc1C(C)C
- Properties:
- ChEMBL ID: CHEMBL1812765
- Molecule type: Small molecule
- Molecular weight: 446.68
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 9.19
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Jurkat cells
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCOC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL234362
- Molecule type: Small molecule
- Molecular weight: 720.98
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 151.98
- LogP: 6.15
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCOC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)cc3)[C@H]2OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL395810
- Molecule type: Small molecule
- Molecular weight: 987.23
- Heavy atoms: 70
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 226.2
- LogP: 6.48
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Lysozyme C
- Target type: SINGLE PROTEIN
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1C(n1ccc2ccccc21)n1ccc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3958837
- Molecule type: Small molecule
- Molecular weight: 336.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 9.86
- LogP: 6
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.38

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- 6 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: COc1cccc(C(n2ccc3ccccc32)n2ccc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL3898717
- Molecule type: Small molecule
- Molecular weight: 352.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 19.09
- LogP: 5.7
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Analgesic activity in oxaliplatin-induced neuropathic pain CD-1 albino mouse model assessed as decrease in pain-related behaviour measured as licking latency at 100 mg/kg, po treated on day 15 post oxaliplatin treatment and measured after 45 mins by cold plate test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc([Se]Cc3ccc(S(N)(=O)=O)cc3)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL4448793
- Molecule type: Unknown
- Molecular weight: 563.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 138.67
- LogP: 1.3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.34

## 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: NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4464229
- Molecule type: Unknown
- Molecular weight: 563.54
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 138.67
- LogP: 1.45
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of telomerase extension activity at 50 uM by PCR based TRAP assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCc1cc2oc1CNC(=O)c1ccc(o1)CNC(=O)c1cc(CN)c(o1)CNC(=O)c1ccc(o1)CNC2=O
- Properties:
- ChEMBL ID: CHEMBL1162022
- Molecule type: Small molecule
- Molecular weight: 550.53
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 221
- LogP: 1.01
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- 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: NCCC(=O)NCc1cc2oc1CNC(=O)c1ccc(o1)CNC(=O)c1cc(CNC(=O)CCN)c(o1)CNC(=O)c1ccc(o1)CNC2=O
- Properties:
- ChEMBL ID: CHEMBL1162023
- Molecule type: Small molecule
- Molecular weight: 692.69
- Heavy atoms: 50
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 279.2
- LogP: 0.02
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
- Assay cell type: CHO
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CNC(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL48807
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 2.2
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.92

## 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 2470; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CNC(=O)c2cccc(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL48819
- Molecule type: Small molecule
- Molecular weight: 359.86
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 2.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Postcoital antifertility activity was determined in guinea pigs after injected for 3 days subcutaneously (12-14 postmating days); IA- Inactive
- Assay organism: Cavia porcellus
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC(=O)C(C)CCC[C@]1(C)OC[C@]2(CC=O)CC[C@H]1O2
- Properties:
- ChEMBL ID: CHEMBL167478
- Molecule type: Small molecule
- Molecular weight: 336.47
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 4.01
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCC(=O)C(C)CCCC1(C)COC(CO)CO1
- Properties:
- ChEMBL ID: CHEMBL136766
- Molecule type: Small molecule
- Molecular weight: 298.42
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 2.88
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibiofilm activity against Pseudomonas aeruginosa PAO1 assessed as inhibition of biofilm formation incubated for 24 hrs by microscopic analysis
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCCCCCNC(=O)CCCc1c[nH]c(N)n1
- Properties:
- ChEMBL ID: CHEMBL561764
- Molecule type: Small molecule
- Molecular weight: 252.36
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 2.01
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32700; units nM; pChEMBL 4.49

## Query Molecule B
- Canonical SMILES: CCCCCCCCNC(=O)CCCc1c[nH]c(N)n1
- Properties:
- ChEMBL ID: CHEMBL4596233
- Molecule type: Unknown
- Molecular weight: 280.42
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 2.79
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.74