jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human TRPML2-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mucolipin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4875551
- Molecule type: Unknown
- Molecular weight: 423.54
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 3.82
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.65

## 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: COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(C)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4857820
- Molecule type: Unknown
- Molecular weight: 443.61
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 3.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]DPDPE using cloned receptors transiently expressed on CHO cells
- Assay organism: Cavia porcellus
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)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(=O)NC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL408024
- Molecule type: Protein
- Molecular weight: 1492.79
- Heavy atoms: 106
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 20
- TPSA: 603.72
- LogP: -3.94
- Rotatable bonds: 49
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.2; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)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(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL408360
- Molecule type: Protein
- Molecular weight: 1562.89
- Heavy atoms: 111
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 20
- TPSA: 642.1
- LogP: -3.85
- Rotatable bonds: 52
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Aqueous stability of the compound in KCl.HCl buffer at pH 2 at 1 mM after 24 hrs by spectrophotometric analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1c(/C=N/NC(=O)c2ccncc2)no[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL2331737
- Molecule type: Small molecule
- Molecular weight: 247.21
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.32
- LogP: -0.22
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: Cc1nc2ccccn2c1C(=O)N/N=C/c1c(-c2ccccc2)no[n+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL1957422
- Molecule type: Small molecule
- Molecular weight: 362.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.73
- LogP: 1.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293E
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL223441
- Molecule type: Small molecule
- Molecular weight: 298.26
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 2.01
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1610; units nM; pChEMBL 5.79; comment Antagonist

## Query Molecule B
- Canonical SMILES: CCc1ccc(Cl)c2c1[C@@H]1CNCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL223466
- Molecule type: Small molecule
- Molecular weight: 250.73
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
- Assay cell type: Shh Light II
- Target name: Protein smoothened
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]12CN(C(=O)Nc3ccnn3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1813114
- Molecule type: Small molecule
- Molecular weight: 470.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.78
- LogP: 3.3
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: C[C@]12CN(C(=O)Nc3ccccc3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1813112
- Molecule type: Small molecule
- Molecular weight: 480.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.96
- LogP: 4.78
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 25922 by disc diffusion method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCNC(=O)[C@H](Cn1cnc2c(Cl)nc(N)nc21)NC(=O)N[C@H](C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL242079
- Molecule type: Small molecule
- Molecular weight: 444.93
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 139.85
- LogP: 2.02
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## 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: Nc1nc(Cl)c2ncn(C[C@H](NC(=O)Cc3ccccc3)C(=O)O)c2n1
- Properties:
- ChEMBL ID: CHEMBL243380
- Molecule type: Small molecule
- Molecular weight: 374.79
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.02
- LogP: 0.87
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Small conductance calcium-activated potassium channel protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cc(NCc2ccncc2)n2nccc2n1
- Properties:
- ChEMBL ID: CHEMBL472402
- Molecule type: Small molecule
- Molecular weight: 259.7
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 2.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.73

## 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@H](Nc1cc(Cl)nc2ccnn12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL469731
- Molecule type: Small molecule
- Molecular weight: 272.74
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.22
- LogP: 3.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro ability to displace [3H]SCH-23390 binding from Dopamine receptor D1 in rat striatal membrane.
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN(CCC2CCCc3ccccc3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL87026
- Molecule type: Small molecule
- Molecular weight: 393.5
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 4.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1288.25; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: Cl.O=C1c2ccsc2CC1CCN1CCC(c2noc3cc(F)ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL554199
- Molecule type: Small molecule
- Molecular weight: 420.94
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.34
- LogP: 5.07
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase tousled-like 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3c(c2)OCCO3)C1
- Properties:
- ChEMBL ID: CHEMBL4574669
- Molecule type: Unknown
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.41
- LogP: 1.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## 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: [2H]C([2H])([2H])C1(C([2H])([2H])[2H])Cn2nc(-c3ccc(F)cn3)c(-c3ccnc4[nH]ncc34)c2CO1
- Properties:
- ChEMBL ID: CHEMBL5081774
- Molecule type: Unknown
- Molecular weight: 370.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.51
- LogP: 3.33
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HuTu80 cells assessed as cell growth inhibition measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HuTu80
- Target name: HuTu80
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5177755
- Molecular weight: 572.65
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 187.68
- LogP: 1.41
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1231160
- Preferred name: PEVONEDISTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 443.53
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 132.36
- LogP: 2.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant myostatin expressed in HEK293 cells at 10 uM after 4 hrs by SBE4 based luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Growth/differentiation factor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3899007
- Molecule type: Protein
- Molecular weight: 2854.41
- Heavy atoms: 202
- Hydrogen bond donors: 45
- Hydrogen bond acceptors: 37
- TPSA: 1237.42
- LogP: -10.2
- Rotatable bonds: 96
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## 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[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3955501
- Molecule type: Protein
- Molecular weight: 2800.36
- Heavy atoms: 198
- Hydrogen bond donors: 44
- Hydrogen bond acceptors: 37
- TPSA: 1210.33
- LogP: -9.82
- Rotatable bonds: 97
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
- Assay organism: Homo sapiens
- Assay cell type: Oocyte
- Target name: GABA-A receptor; alpha-2/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(COc2nn3c(-c4cc(C)on4)nnc3c3c2C2CCC3CC2)n1
- Properties:
- ChEMBL ID: CHEMBL303718
- Molecule type: Small molecule
- Molecular weight: 402.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.23
- LogP: 4.12
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 86; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
- Properties:
- ChEMBL ID: CHEMBL68684
- Molecule type: Small molecule
- Molecular weight: 358.36
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 91.23
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Toxoplasma gondii RH transfected with fluorescent transgene dTom
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL36
- Preferred name: PYRIMETHAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 248.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(-c4nc(-c5cccnc5)no4)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4589398
- Molecule type: Unknown
- Molecular weight: 490.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 104.46
- LogP: 3.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(N)=O)CC[C@H](c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL200614
- Molecule type: Protein
- Molecular weight: 878.09
- Heavy atoms: 64
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 7
- TPSA: 280.81
- LogP: 2.65
- Rotatable bonds: 22
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCc2cccc(C(N)=O)c2)CC[C@H](c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL200270
- Molecule type: Small molecule
- Molecular weight: 922.14
- Heavy atoms: 68
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 252.99
- LogP: 4.56
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C([O-])[C@@H]1CSc2c(-c3cccnc3)c(Cn3nnc4ccccc43)cc(=O)n21.[Li+]
- Properties:
- ChEMBL ID: CHEMBL2036679
- Molecule type: Small molecule
- Molecular weight: 411.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.73
- LogP: -1.9
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.36

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C([O-])[C@@H]1CSc2c(-c3cccnc3)c(Cc3ccc4c(c3)OCO4)cc(=O)n21.[Li+]
- Properties:
- ChEMBL ID: CHEMBL2036680
- Molecule type: Small molecule
- Molecular weight: 414.37
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.48
- LogP: -1.37
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0