jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse xenografted with human HCT116 cells assessed as change in body weight at at 20 mg/kg, ip administered every other day for 14 days
- Assay organism: Mus musculus
- Assay cell type: HCT-116
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@]45CO[C@](O)(C[C@@H]1[C@H]2O)[C@@H]53
- Properties:
- ChEMBL ID: CHEMBL517614
- Preferred name: PSEUDOIRRORATIN A
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 1.4
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.58

## 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: C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL1163550
- Preferred name: FLEXICANLIN A
- Molecule type: Small molecule
- Molecular weight: 392.49
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 1.61
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand binding assay: Radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the OX1 or OX2 receptor. The intrinsic orexin receptor antagonist activity of a compound which may be used in the present invention may be determined by these assays.
- Assay organism: Homo sapiens
- Target name: Orexin/Hypocretin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cccc(F)c2-c2ncccn2)C1
- Properties:
- ChEMBL ID: CHEMBL5945678
- Molecular weight: 447.47
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 101.23
- LogP: 3.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 482; units nM; pChEMBL 6.32; comment 483359

## Query Molecule B
- Canonical SMILES: Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2c(F)cccc2-c2nccs2)C1
- Properties:
- ChEMBL ID: CHEMBL5903207
- Molecular weight: 436.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.11
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity assessed as compound-Fe3+ complex formation incubated for 10 mins by CAS assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c(O)c1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL3596992
- Molecule type: Small molecule
- Molecular weight: 356.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 4.92
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.57

## 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)=CCc1c(OCCCCCCC(=O)NCc2cc(=O)c(O)cn2C)cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c1O
- Properties:
- ChEMBL ID: CHEMBL5565479
- Molecular weight: 606.69
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 138.09
- LogP: 5.96
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1
- Properties:
- ChEMBL ID: CHEMBL3586434
- Molecule type: Small molecule
- Molecular weight: 407.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.04
- LogP: 2.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9300; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)n1
- Properties:
- ChEMBL ID: CHEMBL3586433
- Molecule type: Small molecule
- Molecular weight: 407.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.04
- LogP: 2.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in ICR mouse assessed as changes in organs up to 500 mg/kg, ip after 7 days by necropsy analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3217835
- Molecule type: Protein
- Molecular weight: 583.71
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 142.1
- LogP: 3.4
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.1

## 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: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3217825
- Molecule type: Protein
- Molecular weight: 627.75
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 142.1
- LogP: 4.72
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at VDR in human SCC25 cells assessed as induction of CYP24 expression at 1 to 10 uM by semiquantitative analysis
- Assay organism: Homo sapiens
- Assay cell type: SCC-25
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4(C(=O)OCCCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2112314
- Molecule type: Small molecule
- Molecular weight: 512.73
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 5.8
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- 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: CC(/C=C/C(=O)Nc1ccccc1N)=C\[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1271042
- Molecule type: Small molecule
- Molecular weight: 504.72
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 95.58
- LogP: 6.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member C1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2323507
- Molecule type: Small molecule
- Molecular weight: 371.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17730; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(CCl)cc1
- Properties:
- ChEMBL ID: CHEMBL2323472
- Molecule type: Small molecule
- Molecular weight: 371.82
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assays: A compound described herein can be tested in vitro for inhibition of wild-type RET and various mutant RET kinases, including e.g., RET V804L, RET V804M, and RET M918T kinases, as well as CCDC6-RET and KIF5B-RET fusion kinases. The IC50 can be calculated.
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1946170
- Preferred name: REGORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 482.82
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.69
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29.8; units nM; pChEMBL 7.53; comment 631547

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human serum albumin assessed as dissociation constant by fluorescence emission spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Serum
- Target name: Albumin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4850435
- Molecule type: Unknown
- Molecular weight: 2435.27
- Heavy atoms: 174
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 27
- TPSA: 768.34
- LogP: 7.5
- Rotatable bonds: 81
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 363; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL520220
- Preferred name: PYROPHEOPHORBIDE A
- Molecule type: Small molecule
- Molecular weight: 534.66
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 111.73
- LogP: 7.41
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for [125I]AB-MECA against rat Adenosine A3 receptor
- Assay organism: Rattus norvegicus
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOc1cc(OCC)c2c(=O)c(OCC)c(-c3ccccc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL72862
- Molecule type: Small molecule
- Molecular weight: 354.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.9
- LogP: 4.66
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18200; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: CCOc1c2ccoc2cc2oc(/C=C/c3ccccc3)cc(=O)c12
- Properties:
- ChEMBL ID: CHEMBL76874
- Molecule type: Small molecule
- Molecular weight: 332.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.58
- LogP: 5.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TACE (unknown origin)
- Assay organism: Homo sapiens
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccccn2)c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL5269115
- Molecular weight: 571.58
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.83
- LogP: 5.6
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 294; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL309492
- Molecule type: Small molecule
- Molecular weight: 446.57
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.94
- LogP: 3.18
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Glucocorticoid induced transactivation of human tyrosine amino transferase in HepG2 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL309243
- Molecule type: Small molecule
- Molecular weight: 352.45
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 4.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.81

## 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 EC50; relation =; value 660.9; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
- Properties:
- ChEMBL ID: CHEMBL313062
- Molecule type: Small molecule
- Molecular weight: 454.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 5.78
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against DENV-1 TC974#666 infected in african green monkey Vero cells incubated for 24 hrs measured after 3 days post infection by RT-PCR analysis
- Assay organism: dengue virus type 1
- Assay cell type: Vero
- Target name: dengue virus type 1
- Target type: ORGANISM
- Target organism: dengue virus type 1

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C(=O)c2c[nH]c3cc(OC)c(F)cc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL5559826
- Molecular weight: 547
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.72
- LogP: 5.43
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccc(F)cc2)cc(OCCO)c1
- Properties:
- ChEMBL ID: CHEMBL4214447
- Molecule type: Small molecule
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 83.58
- LogP: 4.72
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sonic hedgehog protein
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(C[C@@H]1C/C=C/CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1088172
- Molecule type: Small molecule
- Molecular weight: 468.98
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: O=C(C[C@@H]1C/C=C/CCCC(=O)O[C@@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1080649
- Molecule type: Small molecule
- Molecular weight: 468.98
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]diltiazem binding to L-type calcium channel of rabbit skeletal muscle
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Muscle tissue
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ccccc3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL65153
- Molecule type: Small molecule
- Molecular weight: 493.49
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 7.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.1; units nM; pChEMBL 8.39

## Query Molecule B
- Canonical SMILES: COC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL67612
- Molecule type: Small molecule
- Molecular weight: 475.43
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.58