jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 infected in human peripheral blood mononuclear cells assessed as inhibition of reverse transcriptase activity incubated for 6 days
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7.4; units nM; pChEMBL 8.13

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(Cc2ccccc2)nc(=O)n(Cc2ccc(C(=O)/C=C(\O)C(=O)OC(C)C)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL3735343
- Molecule type: Small molecule
- Molecular weight: 518.57
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 124.79
- LogP: 3.94
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Aggregation property of the compound in mouse HT22 cells assessed as intracellular amyloid formation at 15 uM after 1 hr by thioflavin S/DAPI staining based fluorescence microscopic analysis
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: HT-22
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)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(=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(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4453667
- Molecule type: Unknown
- Molecular weight: 2195.68
- Heavy atoms: 155
- Hydrogen bond donors: 46
- Hydrogen bond acceptors: 28
- TPSA: 1126.03
- LogP: -12.17
- Rotatable bonds: 79
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## 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@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4464407
- Molecule type: Unknown
- Molecular weight: 789.98
- Heavy atoms: 56
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 307.03
- LogP: -0.9
- Rotatable bonds: 25
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as inhibition of virus-induced cytopathicity by MTT assay
- Assay organism: Human immunodeficiency virus 2
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL853
- Preferred name: ZALCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.22
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.37
- LogP: -0.5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.69

## 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 EC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Calcium/calmodulin-dependent protein kinase type 1G
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4521594
- Preferred name: BAY-1797
- Molecule type: Unknown
- Molecular weight: 416.89
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.49
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.63

## 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 84; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4082756
- Preferred name: TP-024
- Molecule type: Small molecule
- Molecular weight: 392.36
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.8
- LogP: 3.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4086442
- Molecule type: Small molecule
- Molecular weight: 527.63
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 124.35
- LogP: 3.48
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 366.9; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4085511
- Molecule type: Small molecule
- Molecular weight: 561.64
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 138.34
- LogP: 4.67
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of platelet aggregation using collagen as activating agent in rabbit platelet rich plasma (PRP)
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Plasma
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CN(C(=O)CCCCOc1ccc2nc3nc(O)n(C)c3cc2c1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL91044
- Molecule type: Small molecule
- Molecular weight: 410.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.48
- LogP: 4.17
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CCOC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
- Properties:
- ChEMBL ID: CHEMBL423864
- Molecule type: Small molecule
- Molecular weight: 315.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.33
- LogP: 2.49
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of ER expressing Rtx6 cells after 4 hrs
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO/N=C/c2ccc(O)c(C(=O)NCN[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL222694
- Molecule type: Small molecule
- Molecular weight: 1223.34
- Heavy atoms: 89
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 21
- TPSA: 314.16
- LogP: 6.19
- Rotatable bonds: 28
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Aspergillus fumigatus ATCC 90906 by CLSI method
- Assay organism: Aspergillus fumigatus
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCNCc2ccc(F)c(C)c2)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1923809
- Molecule type: Small molecule
- Molecular weight: 1600.04
- Heavy atoms: 114
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 17
- TPSA: 428.07
- LogP: 4.12
- Rotatable bonds: 36
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3090; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)CC)[C@H](C)OC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL499936
- Preferred name: KAHALALIDE F
- Molecule type: Small molecule
- Molecular weight: 1477.9
- Heavy atoms: 105
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 17
- TPSA: 442.06
- LogP: 1.84
- Rotatable bonds: 33
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for in vivo inhibition of galactitol accumulation in the lens of galactose-fed rats at the dose of 4.7 (mg/kg/day); NS=Not significant
- Assay organism: Rattus norvegicus
- Assay tissue: Lens of camera-type eye
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C2(CC(=O)N(N=C3CCOCC3)C2=O)C(=O)N1Cc1ccc(Br)cc1F
- Properties:
- ChEMBL ID: CHEMBL65666
- Molecule type: Small molecule
- Molecular weight: 528.33
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 96.35
- LogP: 2.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.45

## 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: O=C1c2ccccc2C2(CC(=O)N(N=C3CCCC3)C2=O)C(=O)N1Cc1ccc(Br)cc1F
- Properties:
- ChEMBL ID: CHEMBL62402
- Molecule type: Small molecule
- Molecular weight: 512.34
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 87.12
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
- Assay organism: Rattus norvegicus
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL1112
- Preferred name: ARIPIPRAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 448.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.3; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)c4)CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL1172204
- Molecule type: Small molecule
- Molecular weight: 434.67
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 12.96
- LogP: 4.81
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against TNF-alpha production in mouse macrophages
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL363852
- Molecule type: Small molecule
- Molecular weight: 686.74
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 218.64
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.8; units nM; pChEMBL 8.06

## Query Molecule B
- Canonical SMILES: CC(C)CN1CCC(c2nc(-c3ccc4nc(N)n(S(=O)(=O)C(C)C)c4c3)c(-c3ccccc3)[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL371145
- Molecule type: Small molecule
- Molecular weight: 520.7
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.9
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- 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(=O)NCc1ccc(C(F)(F)F)nc1OC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2385244
- Molecule type: Small molecule
- Molecular weight: 618.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 126.93
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 293; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCCCOc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2385406
- Molecule type: Small molecule
- Molecular weight: 569.58
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.62
- LogP: 4.88
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Pre-emergence herbicidal activity against Convolvulaceae (morning glory family)
- Assay organism: Convolvulaceae
- Target name: Convolvulaceae
- Target type: ORGANISM
- Target organism: Convolvulaceae

## Reference Molecule A
- Canonical SMILES: Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2273058
- Molecule type: Small molecule
- Molecular weight: 356.84
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.41
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## 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: Cc1ccc2[nH]c(CSc3nnc(-c4cccc(Cl)c4)s3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2273061
- Molecule type: Small molecule
- Molecular weight: 372.91
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.46
- LogP: 5.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1
- Properties:
- ChEMBL ID: CHEMBL401303
- Molecule type: Small molecule
- Molecular weight: 414.69
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 4.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52; comment 224872

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(NCc2ccncc2)n2ncc(Br)c2n1
- Properties:
- ChEMBL ID: CHEMBL3642651
- Molecule type: Small molecule
- Molecular weight: 346.23
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.38