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: Cytotoxicity against human JMAR cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: JMAR
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL517080
- Preferred name: WITHAFERIN A
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 470.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1
- Properties:
- ChEMBL ID: CHEMBL1934449
- Molecule type: Small molecule
- Molecular weight: 486.61
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.59
- LogP: 2.33
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoadenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL331291
- Molecule type: Small molecule
- Molecular weight: 406.87
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.19
- LogP: 0.86
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3250; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: O=C(NC1CC1)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4463802
- Molecule type: Unknown
- Molecular weight: 458.95
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.19
- LogP: 1.64
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL60 cells assessed as DNA fragmentation at 80 uM after 6 hrs
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCO/N=C1\CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL427674
- Molecule type: Small molecule
- Molecular weight: 525.77
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.96
- LogP: 7.83
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.3

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

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

## Query Molecule B
- Canonical SMILES: CO/N=C1\CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL428548
- Molecule type: Small molecule
- Molecular weight: 497.72
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.96
- LogP: 7.05
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human thrombin by para-nitroanilide release assay
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cnc(CO)n3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL593482
- Molecule type: Small molecule
- Molecular weight: 517.01
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 112.81
- LogP: 2.82
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL593461
- Molecule type: Small molecule
- Molecular weight: 517.01
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 112.81
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Delta and Notch-like epidermal growth factor-related receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL4303293
- Molecule type: Small molecule
- Molecular weight: 399.91
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.16
- LogP: 3.67
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 458.1; units nM; pChEMBL 6.34
- type IC50; relation =; value 142.3; units nM; pChEMBL 6.85
- type IC50; relation =; value 196; units nM; pChEMBL 6.71
- 3 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2C19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1c2nnn(-c3cc(F)ccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4094806
- Molecule type: Small molecule
- Molecular weight: 439.8
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.91
- LogP: 4.23
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: C[C@@H]1c2nnn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4074304
- Molecule type: Small molecule
- Molecular weight: 422.8
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.8
- LogP: 3.49
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as increase in caspase-8 levels at 1 uM incubated for 12 hrs by spectrofluorometry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2Oc3cc(C4CC(=O)c5c(O)cc(O)cc5O4)ccc3OC2c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)on2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4583969
- Molecule type: Unknown
- Molecular weight: 690.58
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 169.81
- LogP: 7.03
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.14

## 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(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4463756
- Molecule type: Unknown
- Molecular weight: 640
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 157.25
- LogP: 6.01
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Helicobacter pylori alpha carbonic anhydrase preincubated for 15 mins by stopped-flow CO2 hydrase assay
- Assay organism: Helicobacter pylori
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## 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: NS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL68253
- Preferred name: SULFAMATE
- Molecule type: Small molecule
- Molecular weight: 97.09
- Heavy atoms: 5
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 80.39
- LogP: -1.25
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells assessed as reduction in cell growth measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4446561
- Molecule type: Unknown
- Molecular weight: 457.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.34
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63100; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: O=S(=O)(NCc1cccc(CNS(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4460718
- Molecule type: Unknown
- Molecular weight: 485.41
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.34
- LogP: 3.95
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescence Polarization Assay: In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716). Amplification with Easy-A polymerase (Stratagene, La Jolla, Calif.) was 95° C. for 2 minutes followed by thirty three cycles of 95° C. for 40 seconds, 55° C. for 30 seconds, and 72° C. for 2 minutes 48 seconds. Final extension was 72° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.2-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. AD293 cells with 70-80% confluency were transiently transfected with human PDE10A2.
- Assay cell type: AD293
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1nc(C)nn1-c1cc([C@@H]2C[C@H]2c2nc3ccccc3n2C)nc(C)n1
- Properties:
- ChEMBL ID: CHEMBL4108200
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.54
- LogP: 3.23
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.49; units nM; pChEMBL 9.31; comment 346482

## Query Molecule B
- Canonical SMILES: Cc1nc([C@@H]2C[C@H]2c2cc3n(n2)CCCC3)cc(-n2nc(C)nc2C)n1
- Properties:
- ChEMBL ID: CHEMBL4108611
- Molecule type: Small molecule
- Molecular weight: 349.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.31
- LogP: 2.79
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against HCT116 cells proliferation
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL148313
- Molecule type: Small molecule
- Molecular weight: 407.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.29
- LogP: 4.03
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL149172
- Molecule type: Small molecule
- Molecular weight: 469.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.29
- LogP: 5.39
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)c(OC)c1)CCCCC3
- Properties:
- ChEMBL ID: CHEMBL252580
- Molecule type: Small molecule
- Molecular weight: 435.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.56
- LogP: 4.65
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6400; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1cccc([N+](=O)[O-])c1)CCCC3
- Properties:
- ChEMBL ID: CHEMBL400675
- Molecule type: Small molecule
- Molecular weight: 406.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 121.24
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dihydrofolate reductase from pneumocystis carinii.
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL50514
- Molecule type: Small molecule
- Molecular weight: 384.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 121.64
- LogP: 2.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.66

## 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 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2cc(CNc3ccc(Cl)c(Cl)c3)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL147870
- Molecule type: Small molecule
- Molecular weight: 335.2
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.74
- LogP: 3.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C)cc3)cs2)n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3091499
- Molecule type: Small molecule
- Molecular weight: 477.06
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88
- LogP: 6.82
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3094412
- Molecule type: Small molecule
- Molecular weight: 513.09
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88
- LogP: 7.67
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in estrogen receptor deficient human MDA468 cells assessed as accumulation at preG1 phase at 1 uM after 24 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc3cc(F)ccc3o2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL509627
- Molecule type: Small molecule
- Molecular weight: 273.26
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.49
- LogP: 3.65
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.73

## 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: COc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL458278
- Molecule type: Small molecule
- Molecular weight: 272.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.14
- LogP: 3.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1