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: Opioid receptor mu 1 binding affinity in rat brain membrane preparations by the displacement of [3H]- DAGO
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL296782
- Molecule type: Protein
- Molecular weight: 781.91
- Heavy atoms: 56
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 307.03
- LogP: -1.87
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL289537
- Molecule type: Protein
- Molecular weight: 875.08
- Heavy atoms: 60
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 301.24
- LogP: -0.44
- Rotatable bonds: 27
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as cell growth inhibition after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccc(C(F)(F)F)c1)CC(=O)N3
- Properties:
- ChEMBL ID: CHEMBL4227589
- Molecule type: Small molecule
- Molecular weight: 511.5
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.02
- LogP: 6.52
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18710; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccc2ccccc12)CC(=O)N3
- Properties:
- ChEMBL ID: CHEMBL4225486
- Molecule type: Small molecule
- Molecular weight: 493.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.02
- LogP: 6.65
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Trifunctional enzyme subunit beta, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 655.39; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against ER-positive human MCF7 cells assessed as reduction in cell viability measured after 72 hrs by AlamarBlue assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
- Properties:
- ChEMBL ID: CHEMBL3823404
- Molecule type: Small molecule
- Molecular weight: 380.53
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 57.42
- LogP: 5.59
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38900; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccc(O)cc2)n(CCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL3823426
- Molecule type: Small molecule
- Molecular weight: 532.64
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.78
- LogP: 7.85
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human OCILY3 cells incubated for 5 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OCI-Ly3
- Target name: OCI-Ly3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(C(=O)Nc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL5401432
- Molecular weight: 443.46
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 2.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: COc1cccc2c1OCC(C(=O)Nc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)=C2
- Properties:
- ChEMBL ID: CHEMBL5427472
- Molecular weight: 447.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.04
- LogP: 1.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against CD-1 mouse macrophages at 10 uM
- Assay organism: Mus musculus
- Assay cell type: Macrophage
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL389621
- Preferred name: HYDROCORTISONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 362.47
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.7

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

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1CC(=O)C=C2[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@]21C
- Properties:
- ChEMBL ID: CHEMBL342544
- Molecule type: Small molecule
- Molecular weight: 355.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 84.23
- LogP: 3.3
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse L929 cells assessed as induction of apoptosis at 3 to 10 uM incubated for 18 hrs by Cell Titer-Glo luminescent cell viability assay
- Assay organism: Mus musculus
- Assay cell type: L929
- Target name: L929
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cnc(N)c3c(-c4ccc5scnc5c4)csc23)n(C)n1
- Properties:
- ChEMBL ID: CHEMBL4441118
- Molecule type: Unknown
- Molecular weight: 377.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.62
- LogP: 4.86
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.48

## 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: CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4779280
- Molecule type: Unknown
- Molecular weight: 383.5
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.95
- LogP: 4.77
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C1\C(=O)N(Cc2ccc(OC)cc2)c2ccc(-c3ccc(OC)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL4286926
- Molecule type: Small molecule
- Molecular weight: 443.5
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.07
- LogP: 4.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3390; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: COc1ccc(CN2C(=O)C(=O)c3cccc(-c4ccc(OC)cc4)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL4287257
- Molecule type: Small molecule
- Molecular weight: 373.41
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.84
- LogP: 4.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: MAOA and MAOB In Vitro Activity Experiments: Screening method: Monoamine oxidase MAOA and MAOB activity screeningInstrument: microplate reader Envision (PerkinElmer, USA).MATERIALS: Human recombinant MAOA, purchased from Promega; human recombinant MAOB, purchased from Sigma;The MAOA and MAOB activity assay kit MAO-Glo was purchased from Promega. Principle: This method uses a specific luciferin derivative as a substrate, MAOA or MAOB can catalyze the conversion of substrate to luciferin methyl ester, and the product, luciferin methyl ester can produce fluorescence under the action of luciferase, thus reflecting the activity of MAOA or MAOB by the intensity of the fluorescent signal. Meanwhile, a blank control was set to determine the strength of the enzyme activity. Tranylcypromine (TCP) was employed as a positive inhibitor in the experiment.Sample processing: Samples were dissolved in DMSO, stored at low temperature, and the concentration of DMSO in the final system was controlled within a range that won't affect the activity of the assay.The activity of the sample was tested by primary screening at a single concentration, for example 100 μM. For samples exhibiting activity under certain conditions, for example, the inhibition rate (% Inhibition) being greater than 50, the active dose-dependent relationship, i.e., the IC50 value, was obtained by nonlinearly fitting the sample activity vs the sample concentration, the software used for the calculation was Graphpad Prism 5, the model used for the fit was sigmoidal dose-response (variable slope), and for most inhibitor screening models, the bottom and top of the fitted curve were set to 0 and 100.
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCC1CCNCC1)N1CCC(F)(CNC2CC2c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5916983
- Molecular weight: 389.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.6
- LogP: 3.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42050; units nM; pChEMBL 4.38; comment 980200

## Query Molecule B
- Canonical SMILES: O=C(OCC1CCNCC1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5947082
- Molecular weight: 389.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.6
- LogP: 3.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Subtilisin BL
- Target type: SINGLE PROTEIN
- Target organism: Bacillus lentus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cccc(B(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL20945
- Molecule type: Small molecule
- Molecular weight: 166.93
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.6
- LogP: -0.73
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27000; units nM; pChEMBL 4.57
- type Ki; relation =; value 15000; units nM; pChEMBL 4.82
- type Ki; relation =; value 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: OB(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL21485
- Preferred name: PHENYLBORONIC ACID
- Molecule type: Small molecule
- Molecular weight: 121.93
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: -0.63
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in mouse assessed as change in norepinephrine level at 30 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4642218
- Molecule type: Unknown
- Molecular weight: 367.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 6.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL4644802
- Molecule type: Unknown
- Molecular weight: 428.33
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 6.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell death in human MV4-11 cells at 0.5 uM incubated for 24 hrs by calcein-AM and PI staining based confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(NCc2ccc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL5189911
- Molecular weight: 660.61
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 145.5
- LogP: 5.63
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.08

## 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: CC1(NCC(=O)NCc2ccc(/C=C/C(=O)NO)cc2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL5198194
- Molecular weight: 584.51
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 145.5
- LogP: 3.82
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against erythrocytic stage of chloroquine-resistant Plasmodium falciparum Dd2
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Clc1ccc(Nc2nnc(NCc3ccccc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL1210570
- Molecule type: Small molecule
- Molecular weight: 312.76
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.62
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CN(c1ccc(Cl)cc1)c1nnc(NCc2ccccc2)nn1
- Properties:
- ChEMBL ID: CHEMBL1210635
- Molecule type: Small molecule
- Molecular weight: 326.79
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.83
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity against subcutaneous pentylenetetrazole-induced seizures in mouse at 300 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1C(=O)C=C(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)CC1C
- Properties:
- ChEMBL ID: CHEMBL483051
- Molecule type: Small molecule
- Molecular weight: 405.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.99
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL482655
- Molecule type: Small molecule
- Molecular weight: 339.37
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 3.67
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human D1 dopamine receptor was determined by using [3H]-SCH- 23390 as radioligand
- Assay organism: Homo sapiens
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL611207
- Molecule type: Small molecule
- Molecular weight: 386.59
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.54
- LogP: 4.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 317; units nM; pChEMBL 6.5
- type Ki; relation =; value 103; units nM; pChEMBL 6.99

## Query Molecule B
- Canonical SMILES: CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
- Properties:
- ChEMBL ID: CHEMBL608530
- Molecule type: Small molecule
- Molecular weight: 386.59
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.54
- LogP: 4.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.96