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: Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells
- Assay organism: Homo sapiens
- Assay cell type: SK-N-MC
- Target name: Neuropeptide Y receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL439904
- Molecule type: Protein
- Molecular weight: 4049.53
- Heavy atoms: 287
- Hydrogen bond donors: 61
- Hydrogen bond acceptors: 56
- TPSA: 1762.72
- LogP: -16.85
- Rotatable bonds: 129
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL269267
- Molecule type: Protein
- Molecular weight: 1931.24
- Heavy atoms: 137
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 26
- TPSA: 868.57
- LogP: -8.88
- Rotatable bonds: 62
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in GCL holoenzyme formation in human MCF7 cells expressing antioxidant response element at 20 uM after 6 hrs by native-PAGE immunoblotting technique
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL252869
- Molecule type: Small molecule
- Molecular weight: 318.76
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 3.96
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## 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: O=C(/C=C/c1ccccc1)c1cc(O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1255773
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 2.99
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH free radical scavenging activity at 0.01 to 1 mM after 30 mins
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cc(O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3629433
- Molecule type: Small molecule
- Molecular weight: 153.14
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 0.2
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## 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: Nc1ccc(O)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL704
- Preferred name: MESALAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.14
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 0.67
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Phytotoxicity against Triticum aestivum (wheat) under greenhouse conditions at 10 g/a at 1.5-leaf stage measured after 3 weeks by pot test
- Assay organism: Triticum aestivum
- Target name: Triticum aestivum
- Target type: ORGANISM
- Target organism: Triticum aestivum

## Reference Molecule A
- Canonical SMILES: CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2288781
- Preferred name: DICLOFOP
- Molecule type: Small molecule
- Molecular weight: 327.16
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 4.64
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.87

## 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: COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL34474
- Preferred name: DICLOFOP-METHYL
- Molecule type: Small molecule
- Molecular weight: 341.19
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: soluble
- Assay description: In vitro affinity to displace [3H]-naloxone from opiate receptor in freshly prepared rat brain homogenates; insoluble
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Opioid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(OCC1(N(C(=O)c2ccccc2)c2ccccc2)CCN(CCc2cccs2)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL368222
- Molecule type: Small molecule
- Molecular weight: 524.69
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.85
- LogP: 6.33
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## 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 Ki; units nM; comment Insoluble

## Query Molecule B
- Canonical SMILES: O=C(OCC1(N(C(=O)c2ccccc2)c2ccccc2)CCN(CCc2ccccc2)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL174159
- Molecule type: Small molecule
- Molecular weight: 518.66
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 6.27
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N/C(=C\C(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5562794
- Molecular weight: 454.98
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.44
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: Cc1nn(C)c(C)c1-c1cccc(-c2cnc3nc[nH]c3c2)c1F
- Properties:
- ChEMBL ID: CHEMBL5569340
- Molecular weight: 321.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.39
- LogP: 3.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiasthamic activity in Wistar rat tracheal ring assessed as reversal of carbachol-induced contraction
- Assay organism: Rattus norvegicus
- Assay tissue: Trachea
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2ccc(=O)oc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL325864
- Preferred name: SCOPARONE
- Molecule type: Small molecule
- Molecular weight: 206.2
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 1.81
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 80000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: CCOc1cc2ccc(=O)oc2cc1OCC
- Properties:
- ChEMBL ID: CHEMBL3262897
- Molecule type: Small molecule
- Molecular weight: 234.25
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 2.59
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpressed with chimeric GPA1/Galphai1 at 100 uM after 16 hrs by beta galactosidase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N4[C@@H]5CCC[C@H]4C[C@H](N(C)C)C5)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3769861
- Molecule type: Small molecule
- Molecular weight: 459.55
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 128.87
- LogP: 0.03
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- 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: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N4[C@@H]5CCC[C@H]4C[C@H](N)C5)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3770434
- Molecule type: Small molecule
- Molecular weight: 431.5
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 151.65
- LogP: -0.57
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Decrease in GCN1 expression in human U373MG cells at 5 uM for 2 hrs by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: U-373MG ATCC
- Target name: Stalled ribosome sensor GCN1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3628032
- Molecule type: Small molecule
- Molecular weight: 378.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.57

## 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: C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
- Properties:
- ChEMBL ID: CHEMBL2062865
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis MCA by fluorescence-detected HPLC assay
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycothiol S-conjugate amidase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1)c1ccc(-c2ccc(Cl)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL238766
- Molecule type: Small molecule
- Molecular weight: 482
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 112.16
- LogP: 3.2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: O=S(=O)(/C=C/CCc1ccccc1)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL428030
- Molecule type: Small molecule
- Molecular weight: 471.64
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.09
- LogP: 1.93
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: ATPase family gene 2 protein homolog A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3361178
- Molecule type: Small molecule
- Molecular weight: 447.5
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 144.27
- LogP: 4.6
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## 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: Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL1404283
- Molecule type: Small molecule
- Molecular weight: 336.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.08
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Hepatitis C virus NS4A protein
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis C virus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC)C(C)C
- Properties:
- ChEMBL ID: CHEMBL361380
- Molecule type: Protein
- Molecular weight: 955.21
- Heavy atoms: 67
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 380.75
- LogP: -1.94
- Rotatable bonds: 31
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL408166
- Molecule type: Protein
- Molecular weight: 1342.72
- Heavy atoms: 93
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 18
- TPSA: 523.17
- LogP: -3.65
- Rotatable bonds: 45
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2nc3ccccc3nc2c1)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL2435638
- Molecule type: Small molecule
- Molecular weight: 289.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.02
- LogP: 3.63
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52250; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: CCOC(=O)Nc1ccc2nc3ccccc3nc2c1
- Properties:
- ChEMBL ID: CHEMBL2435641
- Molecule type: Small molecule
- Molecular weight: 267.29
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.11
- LogP: 3.35
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human PC3 cells assessed as cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: N#CCc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1
- Properties:
- ChEMBL ID: CHEMBL3780204
- Molecule type: Small molecule
- Molecular weight: 444.45
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 104.68
- LogP: 4.71
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.4

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30250; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: N#CCc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5cccc(N)c5)cc4c32)cc1
- Properties:
- ChEMBL ID: CHEMBL3780799
- Molecule type: Small molecule
- Molecular weight: 408.42
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 117.81
- LogP: 3.74
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
- Assay organism: Homo sapiens
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.4; units nM; pChEMBL 8.19

## Query Molecule B
- Canonical SMILES: CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL596802
- Preferred name: PRIDOPIDINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 281.42
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 2.68
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.09