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 A549/Taxol cells assessed as inhibition of cell growth measured after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: A549/TR
- Target name: A549/TR
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCO[C@H]1C(=O)[C@]2(C)[C@@H](OCSC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4863827
- Molecule type: Unknown
- Molecular weight: 928.13
- Heavy atoms: 64
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 202.45
- LogP: 5.95
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: CSCO[C@H]1C(=O)[C@]2(C)[C@@H](OCSC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(F)F)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL4850932
- Molecule type: Unknown
- Molecular weight: 914.05
- Heavy atoms: 62
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 202.45
- LogP: 5.36
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: SK-N-MC
- Target name: Calcitonin gene-related peptide 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL526890
- Molecule type: Small molecule
- Molecular weight: 3456.02
- Heavy atoms: 246
- Hydrogen bond donors: 46
- Hydrogen bond acceptors: 43
- TPSA: 1331.55
- LogP: -10.9
- Rotatable bonds: 107
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78.9; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2372191
- Molecule type: Protein
- Molecular weight: 3493.04
- Heavy atoms: 249
- Hydrogen bond donors: 46
- Hydrogen bond acceptors: 43
- TPSA: 1338.55
- LogP: -10.58
- Rotatable bonds: 103
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/GSPT1 in human MV4-11 cells assessed as induction of GSPT1 degradation at 1 to 10 uM measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Protein cereblon/GSPT1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(OCC(=O)N2CCCCC2)cccc1N1CCC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5417608
- Molecular weight: 345.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 78.95
- LogP: 1.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.9

## 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: Cc1c(C#CCNC(=O)OC(C)(C)C)cccc1N1CCC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5413145
- Molecular weight: 357.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 2.32
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.45

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
- 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: CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)C5=C(C(=O)O[C@H]5O)[C@H](O)C[C@H]4[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1078884
- Preferred name: HYRTIOLIDE
- Molecule type: Small molecule
- Molecular weight: 418.57
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 3.56
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@H]5COC(=O)C5=CC[C@H]4[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL250263
- Molecule type: Small molecule
- Molecular weight: 386.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.13
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]5-CT from rat recombinant 5HT7 receptor expressed in HEK293 cells after 60 mins
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Clc1ccc(-c2cn(Cc3ccccc3)c3c2CNCC3)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1644271
- Molecule type: Small molecule
- Molecular weight: 357.28
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 16.96
- LogP: 5.16
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4467; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: Clc1ccccc1Cn1cc(-c2ccccc2)c2c1CCNC2
- Properties:
- ChEMBL ID: CHEMBL1644484
- Molecule type: Small molecule
- Molecular weight: 322.84
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 16.96
- LogP: 4.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against baculovirus expressed human androgen receptor (hAR)
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccccc1)Oc1ccccc1-3
- Properties:
- ChEMBL ID: CHEMBL285705
- Molecule type: Small molecule
- Molecular weight: 369.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 5.71
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1075; units nM; pChEMBL 5.97

## Query Molecule B
- Canonical SMILES: C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(C(F)(F)F)c1)Oc1ccccc1-3
- Properties:
- ChEMBL ID: CHEMBL36065
- Molecule type: Small molecule
- Molecular weight: 437.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 6.73
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
- Assay organism: Sus scrofa
- Assay tissue: Kidney
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)NCc1cn(-c2ccccc2)nn1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4546686
- Molecule type: Unknown
- Molecular weight: 346.39
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 121.17
- LogP: 0.99
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19300; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2ccc(-c3ccccc3)cc2)nn1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4589801
- Molecule type: Unknown
- Molecular weight: 556.62
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 147.47
- LogP: 4.01
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A375 cells
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc4[nH]ncc4c3cc2OC)c1F
- Properties:
- ChEMBL ID: CHEMBL3753663
- Molecule type: Small molecule
- Molecular weight: 432.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.97
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 138; units nM; pChEMBL 6.86

## Query Molecule B
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc4[nH]nc(C5CC5)c4c3cc2OC)c1F
- Properties:
- ChEMBL ID: CHEMBL3753129
- Molecule type: Small molecule
- Molecular weight: 472.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.97
- LogP: 5.09
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells assessed as reduction in cell proliferation incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1ccc(O)cc1)c1ccccc1Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5193223
- Molecular weight: 332.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44540; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: Cc1c(Cl)cccc1Nc1ccc(F)cc1C(=O)NCc1ccc(O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5170447
- Molecular weight: 402.83
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 5.31
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cn2ncc(N3CCNCC3)c(Cl)c2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL458220
- Molecule type: Small molecule
- Molecular weight: 514.03
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.26
- LogP: 4.58
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 52.48; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL475965
- Molecule type: Small molecule
- Molecular weight: 510.6
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.38
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 3 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)C1CC2=C(O1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL221630
- Preferred name: DEHYDROISO-ALPHA-LAPACHONE
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.68
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.71

## 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: C=C(C)C(O)CC1=C(OC)C(=O)c2c(OC)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL487397
- Preferred name: LANTALUCRATIN E
- Molecule type: Small molecule
- Molecular weight: 318.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human UACC62 cells after 72 hrs by Celltiter-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: UACC-62
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)NCC(=O)NC2(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC3(C(=O)NCC(=O)NC4(C(=O)N[C@@H](Cc5ccccc5)C(=O)NC5(C(=O)NCC(=O)NC6(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC7(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)CCCCC7)CCCCC6)CCCCC5)CCCCC4)CCCCC3)CCCCC2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3822634
- Molecule type: Protein
- Molecular weight: 2452.01
- Heavy atoms: 175
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 27
- TPSA: 996.49
- LogP: -5.25
- Rotatable bonds: 68
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## 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: CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)NCC(=O)NC2(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC3(C(=O)NCC(=O)NC4(C(=O)N[C@@H](Cc5ccccc5)C(=O)NC5(C(=O)NCC(=O)NC6(C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC7(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)CCCCC7)CCCCC6)CCCCC5)CCCCC4)CCCCC3)CCCCC2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3824252
- Molecule type: Protein
- Molecular weight: 2540.28
- Heavy atoms: 181
- Hydrogen bond donors: 31
- Hydrogen bond acceptors: 31
- TPSA: 891.45
- LogP: -0.83
- Rotatable bonds: 80
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK2/cyclin A (unknown origin)
- Assay organism: Homo sapiens
- Target name: CDK2/Cyclin A2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
- Properties:
- ChEMBL ID: CHEMBL4745351
- Molecule type: Unknown
- Molecular weight: 505
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 85.94
- LogP: 5.93
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 266; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
- Properties:
- ChEMBL ID: CHEMBL4754972
- Molecule type: Unknown
- Molecular weight: 517.03
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.17
- LogP: 5.8
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards adenosine A3 receptor expressed in HEK293 cells versus [125I]AB-MECA
- Assay cell type: HEK293
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C2C=CN(C)C=C2c2nc(-c3ccccc3)nn2C1
- Properties:
- ChEMBL ID: CHEMBL52735
- Molecule type: Small molecule
- Molecular weight: 320.35
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.25
- LogP: 2.23
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.79

## 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 Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@@H]1CCO
- Properties:
- ChEMBL ID: CHEMBL440115
- Preferred name: FK453
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 375.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.84
- LogP: 3.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.55