jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(/C=N/n2cc(-c3ccccc3)nc2S)cc1
- Properties:
- ChEMBL ID: CHEMBL3194048
- Molecule type: Small molecule
- Molecular weight: 323.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.41
- LogP: 4.12
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## 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 EC50; relation >; value 116193; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc(NC2=NCN(CCCN3CCOCC3)CN2)nc2c(C)cccc12
- Properties:
- ChEMBL ID: CHEMBL532504
- Molecule type: Small molecule
- Molecular weight: 383.5
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 77.91
- LogP: 1.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK1
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2
- Properties:
- ChEMBL ID: CHEMBL215803
- Molecule type: Small molecule
- Molecular weight: 403.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.53
- LogP: 2.91
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccn1)Nc1cccc2c1[C@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL141247
- Molecule type: Small molecule
- Molecular weight: 308.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.33
- LogP: 3.02
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against germinated Aspergillus terreus assessed as absence of visual fungal growth at 128 ug/mL
- Assay organism: Aspergillus terreus
- Target name: Aspergillus terreus
- Target type: ORGANISM
- Target organism: Aspergillus terreus

## Reference Molecule A
- Canonical SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL264241
- Preferred name: ANIDULAFUNGIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1140.25
- Heavy atoms: 82
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 17
- TPSA: 377.42
- LogP: -0.93
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.07

## 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@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1630575
- Preferred name: CASPOFUNGIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1093.33
- Heavy atoms: 77
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 18
- TPSA: 412.03
- LogP: -3.31
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Assay: Small molecule inhibitors were obtained from ChemDiv and resuspended in DMSO. Compound TDLR-505 was independently synthesized and structure confirmed by mass spectrometry analysis. Human RPA was purified using an E. coli over expression system as previously described (7). EMSAs were performed in 20 μL reactions containing 25 nM RPA, 25 nM 5′[32P]-labeled 34-base pair DNA as previously described (7). The final concentration of DMSO was 1%.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL1501032
- Molecule type: Small molecule
- Molecular weight: 492.58
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.79
- LogP: 5.7
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20300; units nM; pChEMBL 4.69; comment 454457

## Query Molecule B
- Canonical SMILES: CCOc1ccc2cc(C3CC(c4ccc(Br)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4632557
- Molecule type: Unknown
- Molecular weight: 530.81
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.09
- LogP: 5.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibit growth of KB cells by 50%
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCOC(c1ccc(OC)cc1)c1ccc(C(C)C)cc(=O)c1O
- Properties:
- ChEMBL ID: CHEMBL275865
- Molecule type: Small molecule
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: COc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2ccc(C(C)C)cc(=O)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL447827
- Molecule type: Small molecule
- Molecular weight: 446.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SUV39H1 (unknown origin) by HMT assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase SUV39H1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3397332
- Molecule type: Small molecule
- Molecular weight: 539.62
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 203.11
- LogP: 0.18
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9500; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL418052
- Preferred name: S-ADENOSYLHOMOCYSTEINE
- Molecule type: Small molecule
- Molecular weight: 384.42
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 182.63
- LogP: -1.44
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2nc(S(N)(=O)=O)sc2c1
- Properties:
- ChEMBL ID: CHEMBL18
- Preferred name: ETHOXZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 258.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.28
- LogP: 1.34
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL73962
- Preferred name: BENZOLAMIDE
- Molecule type: Small molecule
- Molecular weight: 320.38
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 132.11
- LogP: -0.01
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BRD4 in human HEL cells harboring JAK2 V617F mutant assessed as cell cycle arrest by measuring increase in cell population at G0/G1 phase at 1 to 5 uM measured after 24 hrs by propidium iodide staining based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: HEL
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2179387
- Molecule type: Small molecule
- Molecular weight: 347.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 2.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.89

## 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: CN1Cc2cc(N=[S@@](C)(=O)c3ccccc3)ccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL4790505
- Molecule type: Unknown
- Molecular weight: 315.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.77
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: toxic
- Assay description: Growth inhibition of human mammary epithelial cells at 20 uM
- Assay organism: Homo sapiens
- Assay cell type: Epithelial cell
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=O)COc1ccc(Cl)cc1Cl)c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL2086628
- Molecule type: Small molecule
- Molecular weight: 326.18
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.65

## 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 GI; comment Non-toxic

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccc[nH]1)C1Cc2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL2087042
- Molecule type: Small molecule
- Molecular weight: 255.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 1.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human integrase alphaVbeta3 expressed in african green monkey Vero E6 cells assessed as inhibition of Andes CHI-7913 viral entry at 1 mM
- Assay organism: Homo sapiens
- Assay cell type: Vero
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1cccs1)C(Cc1ccccc1)NS(=O)(=O)c1ccc2nsnc2c1
- Properties:
- ChEMBL ID: CHEMBL1631618
- Molecule type: Small molecule
- Molecular weight: 458.59
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.05
- LogP: 2.96
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.42

## 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: O=c1c(/C=N/Cc2ccco2)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL1631748
- Molecule type: Small molecule
- Molecular weight: 481
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.18
- LogP: 5.93
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of catalytic domain of human recombinant CA IX
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL6633
- Molecule type: Small molecule
- Molecular weight: 265.3
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 123.99
- LogP: 0.45
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: Nc1ccc(S(N)(=O)=O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL7092
- Molecule type: Small molecule
- Molecular weight: 206.65
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.18
- LogP: 0.57
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human MCF7 cells expressing mCherry-tagged p62 assessed as reduction in p62 expression at 2.5 uM after 24 hrs by live-cell confocal microscopic analysis
- 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=C1C(=O)c2sccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4796608
- Molecule type: Unknown
- Molecular weight: 214.25
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.14
- LogP: 2.79
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## 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: O=C1C(=O)c2ccsc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL52388
- Molecule type: Small molecule
- Molecular weight: 214.25
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.14
- LogP: 2.79
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DPAT from rat brain hippocampus 5-HT1A receptor by radioligand binding assay
- Assay organism: Rattus norvegicus
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3397076
- Molecule type: Small molecule
- Molecular weight: 508.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.51
- LogP: 5.32
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 117.7; units nM; pChEMBL 6.93

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(Br)cc45)CC3)c(=O)n3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3397093
- Molecule type: Small molecule
- Molecular weight: 583.53
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.51
- LogP: 6.25
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: Voltage-dependent N-type calcium channel subunit alpha-1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL171442
- Molecule type: Small molecule
- Molecular weight: 553.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.04
- LogP: 3.76
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CCCCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL173060
- Molecule type: Small molecule
- Molecular weight: 523.72
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 4.99
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 assessed as inhibition of cell growth incubated for 48 hrs by resazurin reduction test
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC(=O)NCC(=O)Nc2ccc(OC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4205269
- Molecule type: Small molecule
- Molecular weight: 786.63
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 185.1
- LogP: 4.05
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39500; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)CNC(=O)CNC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4209847
- Molecule type: Small molecule
- Molecular weight: 799.68
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 187.9
- LogP: 3.03
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.5