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: Antibacterial activity against Shigella flexneri ATCC 12020 assessed as reduction in microbial growth at 20 uM after 18 hrs by resazurin based assay
- Assay organism: Shigella flexneri
- Target name: Shigella flexneri
- Target type: ORGANISM
- Target organism: Shigella flexneri

## Reference Molecule A
- Canonical SMILES: COc1cc(=O)oc(C[C@H](C)O)c1C
- Properties:
- ChEMBL ID: CHEMBL4783239
- Molecule type: Unknown
- Molecular weight: 198.22
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 0.88
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

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

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

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(c1C)[C@@H](C)[C@@](O)(CO)OC2=O
- Properties:
- ChEMBL ID: CHEMBL4761458
- Molecule type: Unknown
- Molecular weight: 268.26
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 0.66
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum Dd2 assessed as inhibition of parasite growth after 48 to 96 hrs by [3H]hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL296419
- Preferred name: ASTEMIZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 458.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.32
- LogP: 5.35
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 457; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: Fc1ccc(Cn2c(NC3CCNCC3)nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL61301
- Preferred name: TECASTEMIZOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 324.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.88
- LogP: 3.39
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-OH-DPAT from human recombinant 5-HT1A receptor measured after 60 mins by scintillation counter method
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
- Properties:
- ChEMBL ID: CHEMBL4527905
- Molecule type: Unknown
- Molecular weight: 1267.57
- Heavy atoms: 85
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 334.07
- LogP: 5.43
- Rotatable bonds: 41
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2860; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: C=CCc1ccccc1OCC(O)CNCCOCCOCCOCCOCCNC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4466532
- Molecule type: Unknown
- Molecular weight: 526.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 116.74
- LogP: 2.34
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Leishmanicidal activity against Leishmania infantum MCAN/ES/89/IPZ229/1/89 promastigotes at 25 uM after 24 hrs by propidium iodide staining based flow cytometry
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)C[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)C[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)C[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4164582
- Molecule type: Unknown
- Molecular weight: 1549.02
- Heavy atoms: 109
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 19
- TPSA: 548.19
- LogP: -0.27
- Rotatable bonds: 58
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4173711
- Molecule type: Small molecule
- Molecular weight: 1023.29
- Heavy atoms: 72
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 13
- TPSA: 385.54
- LogP: -2.05
- Rotatable bonds: 34
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Kdr by scintillation proximity assay
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL1091199
- Molecule type: Small molecule
- Molecular weight: 434.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.92
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 40000; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3F)c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL1092013
- Molecule type: Small molecule
- Molecular weight: 416.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.92
- LogP: 3.73
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human A549 cells assessed as accumulation at M phase after 72 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([N+](=O)[O-])c2c(NCCCC(=O)O)c3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL1774125
- Molecule type: Small molecule
- Molecular weight: 339.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.36
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.31

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc([N+](=O)[O-])c2c(NCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)c3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL1774126
- Molecule type: Small molecule
- Molecular weight: 878.99
- Heavy atoms: 63
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 350.22
- LogP: 0.22
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against African green monkey Vero cells at 62.5 ug/ml after 72 hrs by MTT assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: Cc1c(NCc2nnc(Nc3ccc(S(N)(=O)=O)cc3)o2)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL1940158
- Molecule type: Small molecule
- Molecular weight: 455.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 150.07
- LogP: 1.87
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## 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: Cc1c(NCc2nnc(Nc3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
- Properties:
- ChEMBL ID: CHEMBL1940146
- Molecule type: Small molecule
- Molecular weight: 410.87
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.91
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against thymidine kinase-positive Varicella zoster virus 07-1 infected in HEL cells assessed as reduction in viral plaque formation
- Assay organism: Human alphaherpesvirus 3
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: O=C(Cn1c(=O)ccn(CCCOc2ccc(Br)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3623859
- Molecule type: Small molecule
- Molecular weight: 550.41
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.56
- LogP: 4.67
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4600; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Wnt-3a induced Wnt signalling in HEK293 cells harbouring TCF/LEF luciferase reporter gene assessed as reduction in luciferase activity pretreated for 10 mins followed by Wnt-3a induction and measured after 1 hr by Bright-Glo luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CC2(CC2)c2c(Cl)cccc21
- Properties:
- ChEMBL ID: CHEMBL5409935
- Molecular weight: 221.69
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 2.74
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.66

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCc2c1ccc(Cl)c2C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5431852
- Molecular weight: 263.65
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 3.27
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Partial agonist activity at human 5-HT2AR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux upto 10 uM incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-T-REx-293
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C1=CC2(CCNCC2)Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4913232
- Molecule type: Unknown
- Molecular weight: 201.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 2.21
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## 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: Clc1cccc2c1C=CC1(CCNCC1)O2
- Properties:
- ChEMBL ID: CHEMBL5416800
- Molecular weight: 235.71
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 2.87
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT29 cells 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: Cc1ccc(/C=C/C(=O)c2cc(OC(C)C)ccc2O)s1
- Properties:
- ChEMBL ID: CHEMBL478456
- Molecule type: Small molecule
- Molecular weight: 302.39
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.53
- LogP: 4.45
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30200; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc(O)c(C(=O)/C=C/c2ccc(C)s2)c1
- Properties:
- ChEMBL ID: CHEMBL478457
- Molecule type: Small molecule
- Molecular weight: 316.42
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.53
- LogP: 4.84
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as cell growth inhibition after 48 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(-c2nc3cc(/C=C4\SC(=O)N(Cc5cc(OC)c(OC)c(OC)c5)C4=O)ccc3[nH]2)ccc1OCC(C)C
- Properties:
- ChEMBL ID: CHEMBL4205443
- Molecule type: Small molecule
- Molecular weight: 603.7
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 112.21
- LogP: 6.54
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.19

## 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 IC50; relation =; value 96; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc3cc(/C=C4\SC(=O)NC4=O)ccc3[nH]2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4209079
- Molecule type: Small molecule
- Molecular weight: 381.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.31
- LogP: 3.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested in mouse tail-flick antinociceptive assay at 30 mg/kg; Inactive
- Assay organism: Mus musculus
- Assay tissue: Tail
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CC[C@H]1C2Cc3ccc(OC)c4c3[C@]1(CCN2C)CO4
- Properties:
- ChEMBL ID: CHEMBL61088
- Molecule type: Small molecule
- Molecular weight: 345.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48
- LogP: 2.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.77

## 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CCN1CC[C@]23COc4c(O)ccc(c42)CC1[C@@H]3CCC
- Properties:
- ChEMBL ID: CHEMBL299673
- Molecule type: Small molecule
- Molecular weight: 299.41
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 3.26
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Frizzled-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4554351
- Molecule type: Unknown
- Molecular weight: 3590.11
- Heavy atoms: 252
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 46
- TPSA: 1277.06
- LogP: -3.66
- Rotatable bonds: 107
- Ring count: 12
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4445160
- Molecule type: Unknown
- Molecular weight: 3169.55
- Heavy atoms: 222
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 42
- TPSA: 1178.24
- LogP: -4.7
- Rotatable bonds: 97
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0