jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant Abl
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)Nc1nnc(Cc2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL438610
- Molecule type: Small molecule
- Molecular weight: 310.38
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 3.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 58000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1cccc(OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL207360
- Molecule type: Small molecule
- Molecular weight: 439.3
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 5.03
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NPC1 in human fibroblasts assessed as increase in cholesterol accumulation after 24 hrs by filipin staining-based assay
- Assay organism: Homo sapiens
- Target name: NPC intracellular cholesterol transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2c(CN3CC(CO)C(CN4CCCC4)C3)cccc2c1C
- Properties:
- ChEMBL ID: CHEMBL4064522
- Molecule type: Small molecule
- Molecular weight: 341.5
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 42.5
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.88

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
- Properties:
- ChEMBL ID: CHEMBL176045
- Preferred name: FANCHININ
- Molecule type: Small molecule
- Molecular weight: 622.76
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 61.86
- LogP: 7.16
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human ADAR incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Double-stranded RNA-specific adenosine deaminase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 7.7; units nM; pChEMBL 8.11

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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 2 uM of ATP addition measured after 20 mins by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3c2)c(F)c1)c1cccn(-c2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL3093581
- Molecule type: Small molecule
- Molecular weight: 523.52
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.73
- LogP: 5.02
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)c(=O)n1-c1ccccc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3093579
- Molecule type: Small molecule
- Molecular weight: 574.01
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.73
- LogP: 5.75
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in human RPMI8226 cells xenografted CB17 NOD/SCID mouse assessed as effect on body weight at 4 to 5 mg/kg, iv administered for 18 days through regimen of twice weekly for three weeks on days 1 and 2
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2nccs2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4460323
- Molecule type: Unknown
- Molecular weight: 668.86
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 162.13
- LogP: 3.53
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.21

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

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

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL451887
- Preferred name: CARFILZOMIB
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 719.92
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 158.47
- LogP: 2.58
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of rat ORL1 receptor expressed in african green monkey COS7 cells by [35S]GTPgammaS binding assay
- Assay organism: Rattus norvegicus
- Assay cell type: COS-7
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL455289
- Molecule type: Protein
- Molecular weight: 1837.12
- Heavy atoms: 130
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 26
- TPSA: 831.4
- LogP: -10.42
- Rotatable bonds: 63
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL499157
- Molecule type: Protein
- Molecular weight: 1704.02
- Heavy atoms: 120
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 25
- TPSA: 804.04
- LogP: -10.54
- Rotatable bonds: 61
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4081337
- Molecule type: Small molecule
- Molecular weight: 413.95
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 4.14
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CCCOC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4061036
- Molecule type: Small molecule
- Molecular weight: 427.97
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 4.53
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on p27 protein expression in BALB/c mouse xenografted with human HCT116 cells at 20 mg/kg, administered every other day for 3 weeks by immunohistochemical analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C[C@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C(=O)C[C@H]1Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4572584
- Molecule type: Unknown
- Molecular weight: 439.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.7
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## 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)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1ccc(N(C)C)cc1)C=CC2=O
- Properties:
- ChEMBL ID: CHEMBL4588940
- Molecule type: Unknown
- Molecular weight: 451.56
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.91
- LogP: 4.8
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against C57BL/6J mouse Primary peritoneal macrophages assessed as cell viability at 1 uM measured after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: Peritoneal macrophage
- Target name: Peritoneal macrophage
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=S)Sn1ccc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4592745
- Molecule type: Unknown
- Molecular weight: 264.42
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 8.17
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.78

## 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(C)n(SC(=S)N(C)C)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4546050
- Molecule type: Unknown
- Molecular weight: 264.42
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 8.17
- LogP: 3.6
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in c-myc protein level in human RPMI18226 cells xenografted in NOD/SCID mouse at 0.2 mg/kg, ip qd for 5 days for 3 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(C#N)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
- Properties:
- ChEMBL ID: CHEMBL2170703
- Molecule type: Small molecule
- Molecular weight: 500.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 112.25
- LogP: 2.91
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.55

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

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

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H]([C@H](O)CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL555196
- Preferred name: SILVESTROL
- Molecule type: Small molecule
- Molecular weight: 654.67
- Heavy atoms: 47
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 171.83
- LogP: 1.57
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(F)C(=O)NO)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL4076142
- Molecule type: Small molecule
- Molecular weight: 473.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117.62
- LogP: 3.17
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19; units nM; pChEMBL 7.72
- type IC50; relation =; value 19.95; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C(C)C)C[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL4059826
- Molecule type: Small molecule
- Molecular weight: 526.66
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 120.86
- LogP: 3.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity at recombinant human C-terminal Galectin 9 expressed in Escherichia coli BL21 incubated for 5 mins by fluorescence anisotropy assay
- Assay organism: Homo sapiens
- Target name: Galectin-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](Nc2ccccc2)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4474462
- Molecule type: Unknown
- Molecular weight: 269.3
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 91.18
- LogP: -0.45
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.59

## 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: COc1ccc(N[C@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4524671
- Molecule type: Unknown
- Molecular weight: 446.35
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 91.18
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
- Assay organism: Homo sapiens
- Target name: Apoptosis regulator Bcl-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL4878411
- Molecule type: Unknown
- Molecular weight: 888.97
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 169.23
- LogP: 8.74
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.4; units nM; pChEMBL 8.08

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL4855086
- Molecule type: Unknown
- Molecular weight: 888.97
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 169.23
- LogP: 8.6
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at CqsS in Vibrio cholerae MM920 harboring deltacqsA, deltaluxQ and pBB1 after 4 hrs by bioluminescence assay
- Assay organism: Vibrio cholerae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC/C=C/CCCCOC(=O)C(O)CC
- Properties:
- ChEMBL ID: CHEMBL2178904
- Molecule type: Small molecule
- Molecular weight: 214.31
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.44
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 830; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: CCCCCc1ccc(COC(=O)C(O)CC)cc1
- Properties:
- ChEMBL ID: CHEMBL2178875
- Molecule type: Small molecule
- Molecular weight: 264.36
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.23
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhibition of virus-induced cytopathic effect after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[nH]2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL594307
- Molecule type: Small molecule
- Molecular weight: 480.37
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.31
- LogP: 4.42
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4480; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL595819
- Molecule type: Small molecule
- Molecular weight: 494.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.31
- LogP: 4.72
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.84