jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to CLK2
- Target name: Dual specificity protein kinase CLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1N
- Properties:
- ChEMBL ID: CHEMBL485053
- Preferred name: LEUCETTAMINE B
- Molecule type: Small molecule
- Molecular weight: 245.24
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.15
- LogP: 0.54
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.73

## 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: COc1ccc2c(c1)[nH]c1c(C)nccc12
- Properties:
- ChEMBL ID: CHEMBL269538
- Preferred name: HARMINE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 3.03
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Clostridium difficile ATCC 700057 up to 5000 ug/ml by broth microdilution method
- Assay organism: Clostridioides difficile
- Target name: Clostridioides difficile
- Target type: ORGANISM
- Target organism: Clostridioides difficile

## Reference Molecule A
- Canonical SMILES: COCCCNc1nc2[nH]cnc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4176187
- Molecule type: Small molecule
- Molecular weight: 223.24
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.69
- LogP: 0.09
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.62

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

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

## Query Molecule B
- Canonical SMILES: O=C(NCCO)Nc1nc2[nH]cnc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4169532
- Molecule type: Small molecule
- Molecular weight: 238.21
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 135.79
- LogP: -1.24
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in BALB/c mouse model of LPS-induced acute respiratory distress syndrome assessed as reduction in neutrophils in BALF at 30 mg/kg administered 6 hrs after LPS-stimulation by Diff-quick stain based analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3577778
- Molecule type: Small molecule
- Molecular weight: 326.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.92
- LogP: 4.66
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- 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: C=CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL42710
- Preferred name: EUGENOL
- Molecule type: Small molecule
- Max clinical phase: 0.5
- Molecular weight: 164.2
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 2.13
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
- Properties:
- ChEMBL ID: CHEMBL3359761
- Molecule type: Small molecule
- Molecular weight: 444.47
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.85
- LogP: 3.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.6; units nM; pChEMBL 8.34

## Query Molecule B
- Canonical SMILES: CC(C)(O)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
- Properties:
- ChEMBL ID: CHEMBL3359762
- Molecule type: Small molecule
- Molecular weight: 430.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.85
- LogP: 3.1
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa S3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)c1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3126907
- Molecule type: Small molecule
- Molecular weight: 420.21
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.87
- LogP: -0.29
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: Cc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3127044
- Molecule type: Small molecule
- Molecular weight: 344.17
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.63
- LogP: 0.11
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human CH27 cells
- Assay organism: Homo sapiens
- Assay cell type: CH27
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(-c2ccc3ccccc3c2)nc2ccc(N3CCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL3310039
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.99
- LogP: 4.34
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(-c3ccc4ccccc4c3)[nH]c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3310040
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 3.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to bind to FK506 binding protein via its inhibition of peptidyl prolyl cis-trans isomerase activity (PPIase) inherent to FKBP
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](C[C@H](O)[C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL328392
- Molecule type: Small molecule
- Molecular weight: 916.2
- Heavy atoms: 65
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 198.59
- LogP: 5.97
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@H]2CC[C@H](O)[C@@H](OC)C2)CC(O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL316573
- Molecule type: Small molecule
- Molecular weight: 916.2
- Heavy atoms: 65
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 198.59
- LogP: 5.97
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
- Assay organism: Rattus norvegicus
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.O=C1CCN2CCCC[C@@H]2[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL541134
- Molecule type: Small molecule
- Molecular weight: 265.78
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 3.02
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 908; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: COC[C@H](c1ccccc1)[C@H]1CCCCN1.Cl
- Properties:
- ChEMBL ID: CHEMBL537431
- Molecule type: Small molecule
- Molecular weight: 255.79
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 2.98
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ROS generation in human SK-OV-3 cells at antiproliferative IC50 preincubated for 24 hrs followed by irradiated with green LED for 2 hrs then incubated in dark for 24 hrs in drug free medium by DCFH-DA dye based flow cytometry relative to control
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(I)C(C)=[N+]2C1=C(c1ccc(OCCCCCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL4756759
- Molecule type: Unknown
- Molecular weight: 783.09
- Heavy atoms: 36
- Hydrogen bond acceptors: 1
- TPSA: 17.17
- LogP: 9.02
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.1

## 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=C(I)C(C)=[N+]2C1=C(c1ccc(OCCCCBr)cc1)c1c(C)c(I)c(C)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL4784582
- Molecule type: Unknown
- Molecular weight: 726.98
- Heavy atoms: 32
- Hydrogen bond acceptors: 1
- TPSA: 17.17
- LogP: 7.46
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured at 6 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NCc2ccc(Oc3c(N)cccc3Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4453331
- Molecule type: Unknown
- Molecular weight: 354.84
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.51
- LogP: 5.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9970; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1cccc(NCc2ccc(Oc3c(N)cccc3Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4568241
- Molecule type: Unknown
- Molecular weight: 354.84
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.51
- LogP: 5.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasmin using H-d-VLK-AM as substrate assessed as inhibition constant by fluorescence plate reader analysis
- Assay organism: Homo sapiens
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(N)C(=O)NC1CSCc2cc3cc(c2)CSCC(C(=O)NC(C)C(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CSC3)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5287858
- Molecular weight: 1298.63
- Heavy atoms: 89
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 18
- TPSA: 491.12
- LogP: -3.7
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.2; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: CC(=O)NC1CSCc2cc3cc(c2)CSC(C(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2c[nH]cn2)NCC(C)NC(=O)C(CSC3)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)C(Cc2ccccc2)NC(=O)C(CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5287333
- Molecular weight: 1655.95
- Heavy atoms: 115
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 23
- TPSA: 606.96
- LogP: -4.01
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 8.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in ERS1 mRNA expression in resistant human MCF7 cells harboring ERalpha D538G mutant at 5 uM by real-time quantitative polymerase chain reaction (RT-qPCR) analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5567374
- Molecular weight: 1124.32
- Heavy atoms: 79
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 205.52
- LogP: 9.17
- Rotatable bonds: 20
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.05

## 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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5565514
- Molecular weight: 1156.32
- Heavy atoms: 81
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 223.98
- LogP: 7.64
- Rotatable bonds: 22
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HBL100 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HBL-100
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(CCl)N1c2ccccc2Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL111952
- Molecule type: Small molecule
- Molecular weight: 259.69
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 3.7
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: O=C(Cn1ccnc1)N1c2ccccc2Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL387723
- Preferred name: PHENOXIMID
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.36
- LogP: 3.35
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccnc(N2CCN(CCCc3nc4ccccc4s3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5437265
- Molecular weight: 352.51
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 32.26
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.7

## 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 Emax; comment Not Active
- type Emax; comment Not Active

## Query Molecule B
- Canonical SMILES: c1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL5436702
- Molecular weight: 352.51
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 32.26
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human H460 cells assessed as increase in number of cells at G2/M phase at 0.5 to 2 uM incubated for 24 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)Cc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4745240
- Molecule type: Unknown
- Molecular weight: 523.38
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 142
- LogP: 4.98
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.22

## 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: Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4761880
- Molecule type: Unknown
- Molecular weight: 523.38
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 142
- LogP: 4.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1