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: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Carbamoyl-phosphate synthase [ammonia], mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc4ccn(C)c4c3)C[C@H]2C)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4648301
- Molecule type: Unknown
- Molecular weight: 423.49
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.78
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)C2CCN(C(=O)c3ccc(OC)cc3F)CC2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL4633826
- Molecule type: Unknown
- Molecular weight: 389.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.84
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Listeria monocytogenes ATCC 15313 assessed as bacterial growth inhibition at 250 mg/ml after overnight incubation by spot-on-lawn assay
- Assay organism: Listeria monocytogenes
- Target name: Listeria monocytogenes
- Target type: ORGANISM
- Target organism: Listeria monocytogenes

## Reference Molecule A
- Canonical SMILES: C[C@H]1N[C@H](C)C(=O)NNC1=O
- Properties:
- ChEMBL ID: CHEMBL4743086
- Molecule type: Unknown
- Molecular weight: 157.17
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: -1.49
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.4

## 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]1N[C@@H](C)C(=O)NNC1=O
- Properties:
- ChEMBL ID: CHEMBL4758239
- Molecule type: Unknown
- Molecular weight: 157.17
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: -1.49
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability after 48 hrs under hypoxic conditions by MTT 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: NS(=O)(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4291081
- Molecule type: Small molecule
- Molecular weight: 488.32
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 164.66
- LogP: 3.63
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.22

## 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 63200; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)c2ccc(F)cc2)c(OC(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4282489
- Molecule type: Small molecule
- Molecular weight: 477.4
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 158.7
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: OC(CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL1450189
- Molecule type: Small molecule
- Molecular weight: 375.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 3.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3535; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: COc1cccc(N2CCN(CC(O)c3ccc(Br)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL3398120
- Molecule type: Small molecule
- Molecular weight: 391.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.94
- LogP: 3.31
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) [Related pubchem assays: 1474, 1458 ]
- Assay organism: Homo sapiens
- Target name: Survival motor neuron protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CNC(=O)c2ccc(C(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1384746
- Molecule type: Small molecule
- Molecular weight: 283.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 5011.9; units nM; pChEMBL 5.3; comment Active

## Query Molecule B
- Canonical SMILES: OCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1524749
- Molecule type: Small molecule
- Molecular weight: 340.81
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.93
- LogP: 3.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on apoptosis in human SK-HEP-1 cells assessed as increase in caspase 3 activation at 25 ug/mL after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: SK-HEP1
- Target name: SK-HEP1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(N3C(=O)[C@@]4(C)[C@H]5CC[C@H](O5)[C@@]4(C)C3=O)sc2c1
- Properties:
- ChEMBL ID: CHEMBL392109
- Molecule type: Small molecule
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 68.73
- LogP: 2.75
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## 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: Cc1ccc2nc(N3C(=O)[C@@]4(C)[C@H]5CC[C@H](O5)[C@@]4(C)C3=O)sc2c1
- Properties:
- ChEMBL ID: CHEMBL233374
- Molecule type: Small molecule
- Molecular weight: 342.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 59.5
- LogP: 3.05
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against human plasma renin
- Assay tissue: Plasma
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL265165
- Molecule type: Small molecule
- Molecular weight: 1185.36
- Heavy atoms: 87
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 346.46
- LogP: 1.43
- Rotatable bonds: 29
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8300; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(O)CC(N)=O
- Properties:
- ChEMBL ID: CHEMBL316614
- Molecule type: Small molecule
- Molecular weight: 583.69
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 199.61
- LogP: -0.45
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of hypoxia-induced HIF1 activation in human AGS cells after 16 hrs by pGL3-HRE-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: AGS
- Target name: Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@@H](O)[C@H]1CCCCN1C3
- Properties:
- ChEMBL ID: CHEMBL522386
- Molecule type: Small molecule
- Molecular weight: 393.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.16
- LogP: 4.42
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48.1; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1CCCCN1C3
- Properties:
- ChEMBL ID: CHEMBL198075
- Preferred name: CRYPTOPLEURINE
- Molecule type: Small molecule
- Molecular weight: 377.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.93
- LogP: 4.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Leishmania mexicana rCPB3.0 H84Y mutant using Z-FR-AMC as substrate by spectrofluorometric analysis
- Assay organism: Leishmania mexicana
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc([Se]c2ccc3cc(OC)ccc3c2)c2cc(OC)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4644933
- Molecule type: Unknown
- Molecular weight: 466.4
- Heavy atoms: 30
- Hydrogen bond acceptors: 5
- TPSA: 57.65
- LogP: 3.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8440; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cc([Se]c2ccc3cc(OC)ccc3c2)c2cc(Cl)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4647078
- Molecule type: Unknown
- Molecular weight: 470.81
- Heavy atoms: 29
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Ancylostoma caninum isolate NT assessed as compound concentration required to inhibit parasitic contraction by larval arrested morphology assay
- Assay organism: Ancylostoma caninum
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1
- Properties:
- ChEMBL ID: CHEMBL1770
- Preferred name: LEVAMISOLE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 240.76
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.6
- LogP: 2.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Hep3B cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Hep 3B2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1CCCC(C)(C)C1CC[C@]1(C)CC[C@H]([C@@H](C)C(=O)OC)OO1
- Properties:
- ChEMBL ID: CHEMBL465146
- Preferred name: NUAPAPUIN B
- Molecule type: Small molecule
- Molecular weight: 338.49
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 4.83
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23700; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: C=C1CCCC(C)(C)C1CC[C@@]1(C)CC[C@H]([C@@H](C)C(=O)O)OO1
- Properties:
- ChEMBL ID: CHEMBL2304906
- Preferred name: NAPAPUIN B
- Molecule type: Small molecule
- Molecular weight: 324.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 4.74
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum FCB infected in human A-positive type erythrocytes after 72 hrs by SRB assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)NCCCNC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
- Properties:
- ChEMBL ID: CHEMBL1922281
- Molecule type: Small molecule
- Molecular weight: 436.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 78.05
- LogP: 4.26
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12.6; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)OC34CC5CC(C3)C3(OCC6(CCCCC6)O3)C(C5)C4)cccc12
- Properties:
- ChEMBL ID: CHEMBL1922280
- Molecule type: Small molecule
- Molecular weight: 511.68
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.07
- LogP: 5.64
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MCF7 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1165533
- Molecule type: Small molecule
- Molecular weight: 436.41
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 173.98
- LogP: 2.88
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nnn(CCCCCCCn3nnc(-c4ccc(OC)c(OC)c4)n3)n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1164496
- Molecule type: Small molecule
- Molecular weight: 508.58
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 124.12
- LogP: 3.68
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.6
## 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 PARP cleavage at 3 uM after 24 hrs by immunoblotting analysis
- 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: CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc(Cl)cc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2204373
- Molecule type: Small molecule
- Molecular weight: 529.03
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.97
- LogP: 4.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.43

## 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(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccccc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2425660
- Molecule type: Small molecule
- Molecular weight: 598.69
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 113.04
- LogP: 6.21
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE4 in U937 cells
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Phosphodiesterase 4
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCC1
- Properties:
- ChEMBL ID: CHEMBL232419
- Molecule type: Small molecule
- Molecular weight: 286.42
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.26
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5
- type IC50; relation =; value 251.19; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
- Properties:
- ChEMBL ID: CHEMBL205654
- Molecule type: Small molecule
- Molecular weight: 286.42
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.05
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.15