jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Assessment of CYP Inhibition: The potential inhibition of enzyme activities of human cytochromes P450 (CYP) of Compound 1, 2, or 105 was evaluated using pooled human liver microsomes.
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL3672840
- Molecule type: Small molecule
- Molecular weight: 588.79
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.9
- LogP: 5.62
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22.94; units nM; pChEMBL 7.64; comment 553915

## Query Molecule B
- Canonical SMILES: CCN(c1cc(C#CC2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3672842
- Molecule type: Small molecule
- Molecular weight: 518.7
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.67
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against KB nasopharynx cancer cell line
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
- Properties:
- ChEMBL ID: CHEMBL3545252
- Preferred name: DOCETAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 861.94
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 318.95
- LogP: 0.79
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.4; units nM; pChEMBL 8.36

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CCRF-CEM cells in presence of thymidine and absence of hypoxanthine
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL453090
- Molecule type: Small molecule
- Molecular weight: 477.54
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 201.49
- LogP: 1.41
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c(CCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL13705
- Preferred name: DIDEAZAACYCLOTETRAHYDROFOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 431.45
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 201.49
- LogP: 0.55
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL1501
- Preferred name: FLUOCINONIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 494.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 2.94
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 627.1; units nM; pChEMBL 6.2; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL193482
- Preferred name: ESTRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 288.39
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.58
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant NET at 10 uM by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1738699
- Preferred name: N6022
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 414.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 103.14
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## 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(C(N)=O)ccc1-c1c(CCC(=O)O)ccn1-c1ccc(-n2ccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1784671
- Molecule type: Small molecule
- Molecular weight: 414.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 103.14
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against multi-drug resistant human KBv200 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KBv200
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1nc2sc3c(c2c2nc(Oc4ccccc4)n(-c4ccccc4)c(=O)c12)CCCC3
- Properties:
- ChEMBL ID: CHEMBL566702
- Molecule type: Small molecule
- Molecular weight: 439.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 5.97
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61900; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: Cc1cc(Oc2nc3c(c(C)nc4sc5c(c43)CCCC5)c(=O)n2-c2ccccc2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL582799
- Molecule type: Small molecule
- Molecular weight: 488.01
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.01
- LogP: 6.94
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for the inhibitory activity against alpha-L-Fucosidase in bovine kidney
- Target name: Tissue alpha-L-fucosidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CC(O)(CN)C(O)C(O)C1O
- Properties:
- ChEMBL ID: CHEMBL162540
- Molecule type: Small molecule
- Molecular weight: 191.23
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 106.94
- LogP: -2.2
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2800; units nM; pChEMBL 5.55
- type Ki; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2115269
- Molecule type: Small molecule
- Molecular weight: 161.2
- Heavy atoms: 11
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: -1.56
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JMJD2E catalytic domain by mass spectrophotometric analysis
- Target name: Lysine-specific demethylase 4E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1
- Properties:
- ChEMBL ID: CHEMBL2169917
- Molecule type: Small molecule
- Molecular weight: 347.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.18
- LogP: 2.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1230640
- Molecule type: Small molecule
- Molecular weight: 189.17
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.42
- LogP: 1.64
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C[C@@H](c2c[nH]c3cc(Br)ccc23)NC[C@@H]1c1c[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL5512522
- Molecular weight: 488.23
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 46.85
- LogP: 5.49
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CN1C[C@@H](c2c[nH]c3cc(Br)ccc23)N(C)C[C@@H]1c1c[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL5556580
- Molecular weight: 502.25
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 38.06
- LogP: 5.83
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]nisoxetine from human NET expressed in COS7 cells
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1076394
- Molecule type: Protein
- Molecular weight: 1355.66
- Heavy atoms: 91
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 21
- TPSA: 481.74
- LogP: -4.46
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.05

## 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)[C@H](NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1076377
- Molecule type: Protein
- Molecular weight: 1391.65
- Heavy atoms: 94
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 22
- TPSA: 501.97
- LogP: -4.95
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: EML4-ALK
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL1738797
- Preferred name: ALECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 482.63
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.36
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.58

## 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 IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL3746522
- Molecule type: Small molecule
- Molecular weight: 451.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.71
- LogP: 4.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: GPCRScan assay: inhibition of H1
- Assay organism: Homo sapiens
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3623630
- Molecule type: Small molecule
- Molecular weight: 803.01
- Heavy atoms: 58
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 114.46
- LogP: 7.4
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.12

## 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; relation =; value 37.9; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
- Properties:
- ChEMBL ID: CHEMBL5306285
- Molecular weight: 486.56
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 130.52
- LogP: 3.18
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi epimastigotes Y (ATCC 50832) expressing GFP infected in mouse RAW264.7 cells assessed as inhibition of parasite replication measured after 6 days by FACS analysis
- Assay organism: Trypanosoma cruzi
- Assay cell type: RAW264.7
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: C[C@H](C/C=C/C(C)(C)OO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O
- Properties:
- ChEMBL ID: CHEMBL5589819
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 7.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PFKFB3 (unknown origin) incubated for 90 mins by ADP-Glo luminescent assay
- Assay organism: Homo sapiens
- Target name: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc([C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1
- Properties:
- ChEMBL ID: CHEMBL5076616
- Molecule type: Unknown
- Molecular weight: 449.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.27
- LogP: 3.85
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.2; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: Cc1coc2ccc(-c3cc(N[C@@H](c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12
- Properties:
- ChEMBL ID: CHEMBL5273875
- Molecular weight: 450.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.48
- LogP: 4.41
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TORC1 in human PC-3 cells assessed as reduction in S6K phosphorylation at T389 residue
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: mTORC1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21
- Properties:
- ChEMBL ID: CHEMBL4475248
- Molecule type: Unknown
- Molecular weight: 472.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.69
- LogP: 3.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N([C@H]1CC[C@H](O)CC1)C2=O
- Properties:
- ChEMBL ID: CHEMBL5420465
- Molecular weight: 433.51
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.58
- LogP: 2.87
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 8.22