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: Antiproliferative activity against human MCF10A cells assessed as inhibition of cell growth incubated for 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: MCF10AT1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(CSc2nccc(OCC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5589724
- Molecular weight: 519.45
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 67.79
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18230; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: COc1ccc(CSc2nccc(OCC(=O)N3CCN(c4ccc(C)cc4)CC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5569329
- Molecular weight: 464.59
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 67.79
- LogP: 3.81
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of AMPK in human UM-UC-3 cells assessed as decrease in 4EBP1 phosphorylation at 2 uM measured upto 12 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: AMP-activated protein kinase, AMPK
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CNC(=N)NC(=N)Nc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4638371
- Molecule type: Unknown
- Molecular weight: 301.32
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 2
- TPSA: 83.79
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## 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(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1377
- Preferred name: PROGUANIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.74
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 2
- TPSA: 83.79
- LogP: 2.21
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells incubated for 48 hrs by resazurin based microplate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNNC(=O)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL5639965
- Molecular weight: 534.1
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 145.58
- LogP: 1.83
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2040; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(F)(F)c1cccc(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1160953
- Molecule type: Small molecule
- Molecular weight: 284.2
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 57.53
- LogP: 3.58
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 337000; units nM; pChEMBL 3.47

## Query Molecule B
- Canonical SMILES: O=P(O)(O)C(O)c1ccc(-c2cccc(Cc3ccc(Cl)c(Cl)c3)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2431688
- Molecule type: Small molecule
- Molecular weight: 423.23
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 77.76
- LogP: 5.42
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse acidic mammalian chitinase catalytic domain overexpressed in Pichia pastoris using 4MU-(GlcNAc)2 as substrate after 30 mins by fluorescence based microplate reader analysis
- Assay organism: Mus musculus
- Target name: Acidic mammalian chitinase
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4549449
- Molecule type: Unknown
- Molecular weight: 449.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.25
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CC4CCCO4)c3nc12
- Properties:
- ChEMBL ID: CHEMBL1583158
- Molecule type: Small molecule
- Molecular weight: 444.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.37
- LogP: 1.94
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human PC3 cells after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc2cc(F)ccc2nc1NC(=O)N1CCN(c2cc(C)cc(C)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1934201
- Molecule type: Small molecule
- Molecular weight: 409.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.59
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cccc(OC)c4nc3OC)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL1934205
- Molecule type: Small molecule
- Molecular weight: 453.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 98.28
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antagonist activity, determined by 50% inhibition of PAF-induced platelet aggregation of human platelet rich plasma when challenged with PAF
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN(C2c3ccccc3CCc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL331159
- Molecule type: Small molecule
- Molecular weight: 320.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 3.04
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.81

## 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: Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL1172
- Preferred name: DESLORATADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 310.83
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 4.02
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
- Assay organism: Rattus norvegicus
- Target name: Serotonin 3 (5-HT3) receptor
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2CCO)CC1
- Properties:
- ChEMBL ID: CHEMBL39364
- Molecule type: Small molecule
- Molecular weight: 347.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 39.6
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: CN1CCN(c2nc3ccccc3c3c2CCC2CCCCC32)CC1
- Properties:
- ChEMBL ID: CHEMBL43187
- Molecule type: Small molecule
- Molecular weight: 335.5
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 4.21
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at FPRL2 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
- Assay cell type: HL-60
- Target name: N-formyl peptide receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(Cc2cc(C)nn(CCNC(=O)c3ccc(Br)cc3)c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL560376
- Molecule type: Small molecule
- Molecular weight: 456.34
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 3.34
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.59

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL552396
- Molecule type: Small molecule
- Molecular weight: 381.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.22
- LogP: 2.93
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: FC(F)c1cccc2c(-n3cc(CN4CCN(Cc5ccncc5)CC4)nn3)cc(C(F)(F)F)nc12
- Properties:
- ChEMBL ID: CHEMBL3354289
- Molecule type: Small molecule
- Molecular weight: 503.48
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 62.97
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1cc(-n2cc(CN3CCN(C4C5CC6CC(C5)CC4C6)CC3)nn2)c2cccc(C(F)(F)F)c2n1
- Properties:
- ChEMBL ID: CHEMBL3354292
- Molecule type: Small molecule
- Molecular weight: 564.58
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.08
- LogP: 5.8
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human OS-RC-2 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: OS-RC-2
- Target name: OS-RC-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
- Properties:
- ChEMBL ID: CHEMBL554
- Preferred name: LAPATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 581.07
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.35
- LogP: 6.14
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.18

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1991.99; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL572881
- Preferred name: MOTESANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 373.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Crl:CD Sprague-Dawley rat retina at 100 mg/kg, ip administered once daily for 5 days by hematoxylin and eosin staining based microscopic analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Retina
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL566757
- Preferred name: DAPORINAD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 391.52
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 3.93
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## 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: O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1ccnn1
- Properties:
- ChEMBL ID: CHEMBL4458472
- Molecule type: Unknown
- Molecular weight: 430.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.41
- LogP: 3.3
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4552180
- Preferred name: BAY-588
- Molecule type: Unknown
- Molecular weight: 527.52
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 102.9
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.33

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL440687
- Preferred name: ABT-724
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.05
- LogP: 2.28
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at capsaicin-stimulated human TRPV1 receptor in aequorin expressing cells preincubated for 2.5 mins followed by capsaicin addition
- Assay organism: Homo sapiens
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL441472
- Molecule type: Small molecule
- Molecular weight: 372.9
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.47
- LogP: 4.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)C2CCN(C(=O)C(C)c3ccc(CC(C)C)cc3)CC2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3752106
- Molecule type: Small molecule
- Molecular weight: 467.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.78
- LogP: 4.78
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against CHIKV infected in Golden hamster BHK-21 cells assessed as reduction in viral titer incubated for 3 days by plaque assay
- Assay organism: Chikungunya virus
- Assay cell type: BHK-21
- Target name: Chikungunya virus
- Target type: ORGANISM
- Target organism: Chikungunya virus

## Reference Molecule A
- Canonical SMILES: CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL2148106
- Preferred name: DEBROMOAPLYSIATOXIN
- Molecule type: Small molecule
- Molecular weight: 592.73
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 140.98
- LogP: 4.39
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CO[C@@H](CC[C@H](C)[C@H]1O[C@]23C[C@H](OC(=O)C[C@H]([C@@H](C)O)OC(=O)CC(=C(C)CC2(C)C)O3)[C@@H]1C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL5285231
- Molecular weight: 574.71
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120.75
- LogP: 5.34
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.65