jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit high affinity uptake of [3H]DA at Dopamine transporter (DAT) using rat brain striatum
- Assay tissue: Striatum
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC(C)(C)C)C1
- Properties:
- ChEMBL ID: CHEMBL102327
- Molecule type: Small molecule
- Molecular weight: 309.84
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.72
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 318; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)NCc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL103195
- Molecule type: Small molecule
- Molecular weight: 356.9
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Rat DPPIV plasma binding (0% plasma)
- Assay organism: Rattus norvegicus
- Assay tissue: Plasma
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c(=O)n1C
- Properties:
- ChEMBL ID: CHEMBL1161915
- Molecule type: Small molecule
- Molecular weight: 393.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 114.87
- LogP: 0.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.68

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

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

## Query Molecule B
- Canonical SMILES: CN1C(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1161919
- Molecule type: Small molecule
- Molecular weight: 364.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.25
- LogP: 0.96
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from wild type human dopamine D3 receptor expressed in HEK293 cells after 60 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)[C@H]1CCn2nccc2C1
- Properties:
- ChEMBL ID: CHEMBL193337
- Molecule type: Small molecule
- Molecular weight: 221.35
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 21.06
- LogP: 2.32
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
- Properties:
- ChEMBL ID: CHEMBL1765633
- Molecule type: Small molecule
- Molecular weight: 430.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 4.79
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 10.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat TRPV3 overexpressed in HEK293 cells assessed as inhibition of thymol-induced increase in intracellular Ca2+ levels preincubated for 5 mins prior to thymol-stimulation by Fluo-4AM dye-based spectrofluorometry
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Heat sensitive channel TRPV3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2
- Properties:
- ChEMBL ID: CHEMBL3979367
- Molecule type: Small molecule
- Molecular weight: 348.53
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 5.74
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: C/C1=C\CC/C(C)=C/C[C@](O)(C(C)C)CC/C(C)=C/CC1
- Properties:
- ChEMBL ID: CHEMBL3943485
- Molecule type: Small molecule
- Molecular weight: 290.49
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.96
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Hypoglycemic activity in Kunming mouse assessed as reduction in maltose-induced blood glucose AUC (0 to 120 mins) by maltose loading test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)C(C)C)c(O)c(Br)c1OC(=O)CI
- Properties:
- ChEMBL ID: CHEMBL4758095
- Molecule type: Unknown
- Molecular weight: 441.06
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## 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: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL404271
- Preferred name: ACARBOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 4
- Molecular weight: 645.61
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 321.17
- LogP: -8.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Swiss albino mouse assessed as absolute kidney weight at 5 to 300 mg/kg, po administered once and observed for 7 days
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(Cc1ccc(OCCN(C)C)cc1)c(-c1cc(OC)c(OC)c(OC)c1)n2Cc1ccc(OCCN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4873285
- Molecule type: Unknown
- Molecular weight: 667.85
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 66.79
- LogP: 6.86
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

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

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(Cc1ccc(OC(C)CN(C)C)cc1)c(-c1cc(OC)c(OC)c(OC)c1)n2Cc1ccc(OC(C)CN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4864617
- Molecule type: Unknown
- Molecular weight: 695.9
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 66.79
- LogP: 7.64
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Histone acetyltransferase KAT7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5426408
- Molecular weight: 295.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 85.76
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.85

## 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: C[C@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4641354
- Molecule type: Unknown
- Molecular weight: 450.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.63
- LogP: 4.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- 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: Inhibition of human PCSK9 preincubated for 30 mins followed by LDLR addition and measured after 2 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Proprotein convertase subtilisin/kexin type 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(N)CCC(c2ccccc2)CC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5278470
- Molecular weight: 1483.87
- Heavy atoms: 106
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 16
- TPSA: 563.02
- LogP: 0.44
- Rotatable bonds: 47
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1830; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCSC)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4227325
- Molecule type: Unknown
- Molecular weight: 1902.3
- Heavy atoms: 134
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 23
- TPSA: 731.24
- LogP: -3.35
- Rotatable bonds: 61
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC in human HeLa cell extract after 15 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL99
- Preferred name: TRICHOSTATIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.5; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2ccc(O)cc2)Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL199974
- Molecule type: Small molecule
- Molecular weight: 238.24
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.01
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration after 6 hrs by stopped-flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL3127562
- Molecule type: Small molecule
- Molecular weight: 393.35
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 3.65
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.5; units nM; pChEMBL 8.26

## Query Molecule B
- Canonical SMILES: Nc1ccccc1-c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
- Properties:
- ChEMBL ID: CHEMBL3127560
- Molecule type: Small molecule
- Molecular weight: 340.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.1
- LogP: 2.21
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: TGF-beta receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1C[C@@H](O)/C(C)=C/CCC2=C[C@@H]1OC2=O
- Properties:
- ChEMBL ID: CHEMBL4590485
- Molecule type: Unknown
- Molecular weight: 248.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.52
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC/C(C)=C/CC[C@@H](C(=O)OC)CC1=O
- Properties:
- ChEMBL ID: CHEMBL4559513
- Molecule type: Unknown
- Molecular weight: 264.36
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA98 at 0.01 to 100 uM incubated for 90 mins in absence of liver S9 fraction by AMES test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4866610
- Molecule type: Unknown
- Molecular weight: 437.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.34
- LogP: 0.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.59

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

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2C[C@H](F)C[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
- Properties:
- ChEMBL ID: CHEMBL4855585
- Molecule type: Unknown
- Molecular weight: 469.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.34
- LogP: 0.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity 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: Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Br)ccc(O)c1Oc1cccc(c1)CC2
- Properties:
- ChEMBL ID: CHEMBL1956727
- Molecule type: Small molecule
- Molecular weight: 503.39
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: 7.33
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6300; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Br)ccc(O)c1-c1ccc(cc1O)CC2
- Properties:
- ChEMBL ID: CHEMBL1956734
- Molecule type: Small molecule
- Molecular weight: 503.39
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 6.91
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL2180727
- Molecule type: Small molecule
- Molecular weight: 462.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.23
- LogP: 4.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.55

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)NCC(=O)O)ccc5[nH]4)cc3F)cc2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4294823
- Molecule type: Small molecule
- Molecular weight: 660.5
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 145.44
- LogP: 5.75
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: HT1197
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL5207130
- Molecular weight: 421.84
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.27
- LogP: 5.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.32

## 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: Cc1ccc(/C=C(\C#N)n2nnc3cc(F)c(F)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4847396
- Molecule type: Unknown
- Molecular weight: 296.28
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.5
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1