jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(Cl)c5)CC4)cn3)nccc12
- Properties:
- ChEMBL ID: CHEMBL3774537
- Molecule type: Small molecule
- Molecular weight: 434.93
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.7
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## 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: O=C(O)C(Cl)Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
- Properties:
- ChEMBL ID: CHEMBL4459126
- Molecule type: Unknown
- Molecular weight: 420.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.6
- LogP: 2.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: 6-phosphogluconate dehydrogenase, decarboxylating
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)OCOC(=O)c1ccc(N)nc1
- Properties:
- ChEMBL ID: CHEMBL5176824
- Molecular weight: 238.24
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.51
- LogP: 0.98
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC(=O)OCOC(=O)c1ccc(N)nc1
- Properties:
- ChEMBL ID: CHEMBL5173164
- Molecular weight: 210.19
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.51
- LogP: 0.34
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae ATCC 43816 assessed as growth inhibition at 100 ug/ml after 24 hrs by agar well diffusion method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: O=Cc1cn(-c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)nc1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3740695
- Molecule type: Small molecule
- Molecular weight: 468.32
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.99
- LogP: 5.89
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: O=Cc1cn(-c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3742302
- Molecule type: Small molecule
- Molecular weight: 478.33
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.99
- LogP: 5.34
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1ccc(OCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5402062
- Molecular weight: 1020.28
- Heavy atoms: 72
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 207.93
- LogP: 8.15
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2540; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: O=C(COc1ccc(C2CCC(=O)NC2=O)cc1)NCCCCCCNC(=O)COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5429522
- Molecular weight: 934.99
- Heavy atoms: 66
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 209.9
- LogP: 5.72
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat liver lysosomal cathepsin B
- Assay organism: Rattus norvegicus
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Br)cc2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL250720
- Molecule type: Small molecule
- Molecular weight: 530.37
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.06
- LogP: 3.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1809; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL251327
- Molecule type: Small molecule
- Molecular weight: 447.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.06
- LogP: 2.38
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli K-12 70S ribosome poly(U)-programmed ribosome (complex C) bearing tRNAPhe at E-site and Ac[3H]Phe-tRNA at P-site assessed as reduction in peptide bond formation using puromycin(S) substrate
- Assay organism: Escherichia coli K-12
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCCCN(CCCN)C(=O)CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3586150
- Molecule type: Small molecule
- Molecular weight: 667.56
- Heavy atoms: 45
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 259.65
- LogP: 1.07
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: NCCCCNC(=O)c1ccccc1C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3586152
- Molecule type: Small molecule
- Molecular weight: 544.48
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 205.12
- LogP: 1.52
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human NCI-H460 cells at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1OC
- Properties:
- ChEMBL ID: CHEMBL497057
- Molecule type: Small molecule
- Molecular weight: 366.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 89.41
- LogP: 2.33
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL497741
- Molecule type: Small molecule
- Molecular weight: 336.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 80.18
- LogP: 2.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells assessed as induction of cell death at 0.5 to 25 uM after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=NCC/C(=C(\c1ccccc1)c1ccc(OCCO)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3330028
- Molecule type: Small molecule
- Molecular weight: 385.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 78.22
- LogP: 5.72
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.22

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

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

## Query Molecule B
- Canonical SMILES: NCC/C(=C(\c1ccccc1)c1ccc(OCCO)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3330030
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.48
- LogP: 4.37
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Mcl-1/Bak interaction in human SMMC7721 cells at 10 uM after 3 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: MCL1-BAK1 complex
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccccc4)ccc2c13
- Properties:
- ChEMBL ID: CHEMBL1672074
- Molecule type: Small molecule
- Molecular weight: 338.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 53.22
- LogP: 4.61
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- 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: N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
- Properties:
- ChEMBL ID: CHEMBL1672082
- Molecule type: Small molecule
- Molecular weight: 353.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.24
- LogP: 4.19
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: %max
- Label type: binary
- Binary semantics: activity
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2cccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL596544
- Molecule type: Small molecule
- Molecular weight: 415.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.15
- LogP: 4.89
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.42

## 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 %max; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccc(C(=O)O)cc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2260199
- Molecule type: Small molecule
- Molecular weight: 558.64
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 110.24
- LogP: 6.96
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bifunctional ligase/repressor BirA
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCCc2cn(CCCCOc3ccc4ccccc4c3)nn2)N1
- Properties:
- ChEMBL ID: CHEMBL3701288
- Molecule type: Small molecule
- Molecular weight: 479.65
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.07
- LogP: 4.56
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1170; units nM; pChEMBL 5.93; comment 304761

## Query Molecule B
- Canonical SMILES: Cc1ccc2oc(=O)n(CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3640001
- Molecule type: Small molecule
- Molecular weight: 484.63
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.98
- LogP: 3.24
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]- Oxo-M binding to muscarinic receptor of rat brain membrane preparations
- Assay organism: Rattus norvegicus
- Target name: Muscarinic acetylcholine receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC2CC1N(Cc1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL2114059
- Molecule type: Small molecule
- Molecular weight: 245.32
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7210; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1CC2CC1CN2C
- Properties:
- ChEMBL ID: CHEMBL2115122
- Molecule type: Small molecule
- Molecular weight: 169.22
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 0.64
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in 20% DMSO at 10 mg/ml after 2 hrs
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL3774713
- Molecule type: Small molecule
- Molecular weight: 3994.79
- Heavy atoms: 282
- Hydrogen bond donors: 55
- Hydrogen bond acceptors: 49
- TPSA: 1608.89
- LogP: -7.28
- Rotatable bonds: 134
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.02

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(C)=O)[C@H](C)O)C(C)C)C(=O)N[C@H](C)C(=O)NC(C)(CC(C)C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4299348
- Molecule type: Unknown
- Molecular weight: 3952.71
- Heavy atoms: 279
- Hydrogen bond donors: 55
- Hydrogen bond acceptors: 49
- TPSA: 1608.89
- LogP: -8.88
- Rotatable bonds: 128
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human RD cells at 1000 to 2000 nM incubated for 24 hrs followed by compound washout measured after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: RD
- Target name: RD
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2ccn(-c3cccc(NC(=N)N)c3)c2)cc(OC)c1OC.Cl
- Properties:
- ChEMBL ID: CHEMBL3318105
- Molecule type: Small molecule
- Molecular weight: 430.89
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.59
- LogP: 3.46
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.3

## 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@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL159
- Preferred name: VINBLASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 810.99
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 154.1
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membrane after 90 mins by liquid scintillation counting in presence of pentazocine
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL60542
- Preferred name: (+)-PENTAZOCINE
- Molecule type: Small molecule
- Molecular weight: 285.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1880.8; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.29