jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in BALB/c mouse gut xenografted with mouse Colon 26 cells at 100 uCi administered parenterally after 24 hrs by PET analysis
- Assay organism: Mus musculus
- Assay tissue: Gut
- Assay cell type: Colon 26
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)C(CCC(=O)O)[C@@H]4C)c(C)c3C(C)OCc1cccc([124I])c1
- Properties:
- ChEMBL ID: CHEMBL2158210
- Molecule type: Small molecule
- Molecular weight: 765.7
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 120.96
- LogP: 9.65
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.15

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)C(CCC(=O)OC)[C@@H]4C)c(C)c3C(C)OCc1cccc([124I])c1
- Properties:
- ChEMBL ID: CHEMBL2158206
- Molecule type: Small molecule
- Molecular weight: 779.73
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.96
- LogP: 9.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: CCCCc1ccc(/C(C)=N/NC(N)=S)cc1
- Properties:
- ChEMBL ID: CHEMBL4177091
- Molecule type: Small molecule
- Molecular weight: 249.38
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.41
- LogP: 2.59
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 339; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: C/C(=N\NC(N)=S)c1cccc(C)c1C
- Properties:
- ChEMBL ID: CHEMBL4169234
- Molecule type: Small molecule
- Molecular weight: 221.33
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.41
- LogP: 1.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL2 infected in human MRC5 SV2 cells assessed as reduction in parasite burden after 168 hrs by CPRG and Nonidet based spectrophotometric analysis
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(Oc2ncnc(Nc3ccccc3)n2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4243968
- Molecule type: Small molecule
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.93
- LogP: 4.33
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8200; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CNc1nc(Nc2ccc(F)cc2)nc(Oc2c(C)cc(C)cc2C)n1
- Properties:
- ChEMBL ID: CHEMBL4238534
- Molecule type: Small molecule
- Molecular weight: 353.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 71.96
- LogP: 4.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged mouse recombinant EphA2 (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
- Assay organism: Mus musculus
- Target name: Ephrin type-A receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5618286
- Molecular weight: 791.07
- Heavy atoms: 57
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 125.7
- LogP: 9.4
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2cccc(C#N)c2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL5619360
- Molecular weight: 739.98
- Heavy atoms: 53
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 149.49
- LogP: 7.61
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity activity against mouse EAC at 100 ug/ml
- Assay organism: Mus musculus
- Assay cell type: Ehrlich
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(N)C3=O)[C@@H](C)CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL1097910
- Molecule type: Small molecule
- Molecular weight: 327.47
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.16
- LogP: 4.1
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.61

## 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: C=C1CCC[C@H]2[C@](C)(CC3=CC(=O)C(NC)=CC3=O)[C@@H](C)CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL1096604
- Molecule type: Small molecule
- Molecular weight: 341.5
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 4.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Alpha-2C adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1sc(C)c2c1CCCC2c1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL30739
- Molecule type: Small molecule
- Molecular weight: 232.35
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.68
- LogP: 3.56
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 205; units nM; pChEMBL 6.69

## Query Molecule B
- Canonical SMILES: c1nc(C2CCCc3sccc32)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL284213
- Molecule type: Small molecule
- Molecular weight: 204.3
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.68
- LogP: 2.94
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Vasopressin V1b receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Cn1c(-c2ccccc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
- Properties:
- ChEMBL ID: CHEMBL1223814
- Molecule type: Small molecule
- Molecular weight: 476.58
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.69
- LogP: 2.69
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1684573
- Molecule type: Small molecule
- Molecular weight: 492.62
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.69
- LogP: 3.85
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anesthetic effect on prelimb-bud stage of Xenopus laevis tadpole assessed as loss of swimming reflex at 3 uM
- Assay organism: Xenopus laevis
- Target name: Xenopus laevis
- Target type: ORGANISM
- Target organism: Xenopus laevis

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(C#N)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1801470
- Molecule type: Small molecule
- Molecular weight: 313.44
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.09
- LogP: 3.63
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.74

## 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: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C#N)[C@@]3(C)CC(=O)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1801469
- Molecule type: Small molecule
- Molecular weight: 315.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.09
- LogP: 3.71
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: TP_TRANSPORTER: inhibition of PAH uptake in OAT-expressing OK cells
- Assay cell type: OK
- Target name: Solute carrier family 22 member 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL461
- Preferred name: HIPPURIC ACID
- Molecule type: Small molecule
- Molecular weight: 179.18
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 0.5
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7; comment inhibitor [IC50=20uM]

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL2074590
- Preferred name: INDOLE ACETATE
- Molecule type: Small molecule
- Molecular weight: 175.19
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 2.09
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-Prazosin from alpha1 adrenergic receptor in rat brain cerebral cortex membranes by liquid scintillation counting analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cccc(Cl)c2F)C1
- Properties:
- ChEMBL ID: CHEMBL3948706
- Molecule type: Small molecule
- Molecular weight: 428.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 2.92
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 348; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: COc1ccccc1OCCN1CCC(CNS(=O)(=O)c2cc(Cl)ccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL3937911
- Molecule type: Small molecule
- Molecular weight: 456.97
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.87
- LogP: 3.56
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human STING HAQ variant assessed as dissociation constant by Surface plasmon resonance assay
- Assay organism: Homo sapiens
- Target name: Stimulator of interferon genes protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5188233
- Molecular weight: 744.6
- Heavy atoms: 47
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 18
- TPSA: 318.73
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.06; units nM; pChEMBL 10.22

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4465054
- Molecule type: Unknown
- Molecular weight: 674.42
- Heavy atoms: 45
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 18
- TPSA: 329.65
- LogP: -2.34
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity of AAC(3)-4 (unknown origin)/Serratia marcescens AAC(6')-2d assessed as compound conversion to 3'-acetylated product incubated for 20 hrs by TLC analysis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCSC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](N)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4299497
- Molecule type: Small molecule
- Molecular weight: 695.96
- Heavy atoms: 47
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 15
- TPSA: 268.17
- LogP: -0.88
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.07

## 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: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL176
- Preferred name: BEKANAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 483.52
- Heavy atoms: 33
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 288.4
- LogP: -7.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL216351
- Molecule type: Protein
- Molecular weight: 1008.24
- Heavy atoms: 72
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 399.06
- LogP: -2.55
- Rotatable bonds: 32
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.9; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL437242
- Molecule type: Protein
- Molecular weight: 980.19
- Heavy atoms: 70
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 12
- TPSA: 421.84
- LogP: -3.15
- Rotatable bonds: 31
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human HepG2 cells xenografted in zebra fish AB assessed as tumor growth inhibition at 1 uM measured after 48 hrs by fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## 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@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4848888
- Molecule type: Unknown
- Molecular weight: 799.74
- Heavy atoms: 53
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 90.19
- LogP: 3.21
- Rotatable bonds: 11
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-435 cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1277219
- Molecule type: Small molecule
- Molecular weight: 448.48
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.68
- LogP: 5.89
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.33

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC(=O)O)c5ccccc54)c(=O)n3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1277037
- Molecule type: Small molecule
- Molecular weight: 462.49
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 114.1
- LogP: 1.96
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0