jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in methicillin-resistant Staphylococcus aureus supernatants measured for 24 hrs by RP-HPLC analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5563248
- Molecular weight: 2038.54
- Heavy atoms: 145
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 23
- TPSA: 892.8
- LogP: -5.87
- Rotatable bonds: 67
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## 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 %; comment Stable

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL5565291
- Molecular weight: 2185.72
- Heavy atoms: 156
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 24
- TPSA: 954.7
- LogP: -5.65
- Rotatable bonds: 73
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 binding recombinant pig ET-B receptor expressed in COS-7 cells
- Assay cell type: COS-7
- Target name: Endothelin receptor type B
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)s1
- Properties:
- ChEMBL ID: CHEMBL293012
- Molecule type: Small molecule
- Molecular weight: 450.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OCC)cc21
- Properties:
- ChEMBL ID: CHEMBL62348
- Molecule type: Small molecule
- Molecular weight: 412.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.45
- LogP: 4.56
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNFalpha production in whole blood
- Assay tissue: Blood
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3COCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL253088
- Molecule type: Small molecule
- Molecular weight: 435.48
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.78
- LogP: 2.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CC4(C[C@@H]3C(=O)NO)OCCO4)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL401263
- Molecule type: Small molecule
- Molecular weight: 477.52
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.01
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of SIRT4 gene expression in human MCF7 cells at 3 uM incubated for 24 hrs by whole transcriptome analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

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

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

## Query Molecule B
- Canonical SMILES: CC(C)(C)Nc1c(-c2cccc(-c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)c2)nc2cnccn12
- Properties:
- ChEMBL ID: CHEMBL4861149
- Molecule type: Unknown
- Molecular weight: 518.5
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.82
- LogP: 6.22
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Flap endonuclease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)Nc1cccc(S(=O)(=O)c2cccc3c(=O)n(O)c(=O)[nH]c23)c1
- Properties:
- ChEMBL ID: CHEMBL6059692
- Molecular weight: 391.36
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 147.56
- LogP: 0.94
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.8; units nM; pChEMBL 7.89; comment 1141278

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)CC(=O)c1cc(Cl)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL187154
- Molecule type: Small molecule
- Molecular weight: 261.06
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 2.22
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for antiproliferative activity against human tumor HL60 myeloid cells up to 72 hrs at concentration of 5 ug/ml; Inactive
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: Daudi
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCC1CC(CO)OC1n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL169052
- Molecule type: Small molecule
- Molecular weight: 252.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: 0.01
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

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

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

## Query Molecule B
- Canonical SMILES: C=CC[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL3143616
- Molecule type: Small molecule
- Molecular weight: 267.28
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -0.73
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Angiogenesis activity in human HUVEC cells assessed as suppression of cell migration using conditioned medium of mouse C2C12 cells treated at 30 uM under hyperglycemic condition for 12 hrs followed by hypoxia for 24 hrs by crystal violet dye based transwell assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL465208
- Preferred name: SALIDROSIDE
- Molecule type: Small molecule
- Molecular weight: 300.31
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 119.61
- LogP: -1.25
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.46

## 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: COc1ccc(Cc2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5074637
- Molecule type: Unknown
- Molecular weight: 376.41
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.61
- LogP: 0.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Approximate number of tumor cells alive after administration (5 mg/kg, qd 1-9 days) in normal mice; Expressed as therapeutic response
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1NC2(CCCCC2)C(=O)N1CCN(CCCl)CCCl
- Properties:
- ChEMBL ID: CHEMBL27114
- Preferred name: SPIROMUSTINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 336.26
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.65
- LogP: 2.02
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: O=C1NC2(CCCCC2)C(=O)N1CCN1CC1
- Properties:
- ChEMBL ID: CHEMBL278286
- Molecule type: Small molecule
- Molecular weight: 237.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.42
- LogP: 0.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in nitric oxide production in LPS-stimulated BALB/c mouse peritoneal macrophages infected with Leishmania major MHOM/IL/81/FE/BNI promastigotes at 3 uM after 48 hrs by sandwich ELISA
- Assay organism: Mus musculus
- Assay cell type: Macrophage
- Target name: Macrophage
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(C)[n+](-c3ccc(C)cc3)c(C)cc2c1.F[B-](F)(F)F
- Properties:
- ChEMBL ID: CHEMBL520612
- Molecule type: Small molecule
- Molecular weight: 395.21
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.34
- LogP: 5.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.34

## 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: COc1cc(OC)c2c(C)[n+](-c3c(C)cccc3C)c(C)cc2c1.F[B-](F)(F)F
- Properties:
- ChEMBL ID: CHEMBL521247
- Molecule type: Small molecule
- Molecular weight: 409.23
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.34
- LogP: 5.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of histone peptide from His-tagged BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) by alpha-screen assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(n1Cc1ccccc1)CCCC2=O
- Properties:
- ChEMBL ID: CHEMBL3262777
- Molecule type: Small molecule
- Molecular weight: 253.34
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CN1C(=O)CC(c2ccccc2)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1620811
- Molecule type: Small molecule
- Molecular weight: 252.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Melanin-concentrating hormone (MCH) mediated [Ca2+] release in IMR-32 cells
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: Melanin-concentrating hormone receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCNC2CCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL196599
- Molecule type: Small molecule
- Molecular weight: 455.56
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 80.21
- LogP: 6
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 147; units nM; pChEMBL 6.83

## Query Molecule B
- Canonical SMILES: COC[C@@H]1CCCN1CCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL364071
- Molecule type: Small molecule
- Molecular weight: 485.59
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 5.58
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in mouse liver microsomes treated with 7-Methoxy-d3-2-(6-methoxypyridin-3-yl)-2,5-dihydro-3Hpyrazolo[4,3-c]quinolin-3-one after 60 mins by LC-MS analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: [2H]C([2H])([2H])Oc1ccc2c3nn(-c4ccc(O)nc4)c(=O)c-3c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4089766
- Molecule type: Small molecule
- Molecular weight: 311.32
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.03
- LogP: 1.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: COc1ccc(-n2nc3c4ccc(O)cc4[nH]cc-3c2=O)cn1
- Properties:
- ChEMBL ID: CHEMBL4101957
- Molecule type: Small molecule
- Molecular weight: 308.3
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.03
- LogP: 1.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCN1CCN(c2c(Cl)ccc3[nH]ccc23)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3740286
- Molecule type: Small molecule
- Molecular weight: 587.11
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 101.72
- LogP: 4.88
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.87; units nM; pChEMBL 9.06

## Query Molecule B
- Canonical SMILES: CCCN(CCN1CCN(Cc2c[nH]c3cccc(F)c23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3740829
- Molecule type: Small molecule
- Molecular weight: 584.68
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 101.72
- LogP: 4.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1ccc2nc(-c3cccc(-c4nc5ccc(Br)cc5[nH]4)c3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4175314
- Molecule type: Small molecule
- Molecular weight: 468.15
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.36
- LogP: 6.3
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21100; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4172679
- Molecule type: Small molecule
- Molecular weight: 445.35
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 186.78
- LogP: 4.5
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against synchronized Plasmodium falcipuram 3D7 infected in human RBC assessed as irreversible inhibition of parasite growth at schizont stage at 40 nM treated 29 to 41 hpi incubated for 12 hrs followed by compound washout and replacement with fresh medium without compounds and measured after 4 days by flow cytometry
- Assay organism: Plasmodium falciparum
- Assay cell type: RBC
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2105763
- Preferred name: QUISINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 394.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.31
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## 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: Cl.Cn1cc(CN2CC3(CCN(c4ncc(C(=O)NO)cn4)C3)C2)c2ccc(C#N)cc21
- Properties:
- ChEMBL ID: CHEMBL5093798
- Molecule type: Unknown
- Molecular weight: 453.93
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.31
- LogP: 2.09
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1