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: Inhibition of Pseudomonas aeruginosa PqsD using ACoA/beta-ketodecanoic acid as substrate assessed as HHQ formation incubated for 10 mins prior to ACoA/beta-ketodecanoic acid addition measured for 40 mins
- Assay organism: Pseudomonas aeruginosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL2413693
- Molecule type: Small molecule
- Molecular weight: 455.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 3.43
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL460994
- Molecule type: Small molecule
- Molecular weight: 376.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 2.67
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2sccc2c(=O)n1O
- Properties:
- ChEMBL ID: CHEMBL361350
- Molecule type: Small molecule
- Molecular weight: 184.18
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.09
- LogP: -0.01
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=c1[nH]c2scc(-c3ccccc3)c2c(=O)n1O
- Properties:
- ChEMBL ID: CHEMBL4176832
- Molecule type: Small molecule
- Molecular weight: 260.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.09
- LogP: 1.66
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against recombinant human Calpain 1
- Target name: Calpain-1 catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(Cl)nc1Cl)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1
- Properties:
- ChEMBL ID: CHEMBL80592
- Molecule type: Small molecule
- Molecular weight: 646.58
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 147.22
- LogP: 3.45
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: O=C(CCCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccc(-c2ccccn2)s1
- Properties:
- ChEMBL ID: CHEMBL307309
- Molecule type: Small molecule
- Molecular weight: 604.75
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.33
- LogP: 3.52
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at recombinant rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation up to 10 uM preincubated for 5 mins followed by AITC addition by Fluo-4-AM probe-based spectrofluorimetric assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily A member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccccc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4543647
- Molecule type: Unknown
- Molecular weight: 564.68
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.47
- LogP: 6.44
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## 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: COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Cl)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4588287
- Molecule type: Unknown
- Molecular weight: 633.57
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 60.47
- LogP: 7.74
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ACAT1 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Sterol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
- Properties:
- ChEMBL ID: CHEMBL3287865
- Molecule type: Small molecule
- Molecular weight: 484.6
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.87
- LogP: 6.92
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3287878
- Molecule type: Small molecule
- Molecular weight: 556.56
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.87
- LogP: 7.69
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full-length His6-tagged p300 expressed in baculovirus infected Sf21 insect cells using [3H]acetylCoA as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by liquid scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Histone acetyltransferase p300
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
- Properties:
- ChEMBL ID: CHEMBL445599
- Molecule type: Small molecule
- Molecular weight: 602.81
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.9
- LogP: 8.91
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.18

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

## Reference Molecule A
- Canonical SMILES: CCSC(=S)SCC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL520781
- Molecule type: Small molecule
- Molecular weight: 411.6
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.24
- LogP: 4.44
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CCSC(=S)SCC(=O)c1cccc(C(=O)NCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL451289
- Molecule type: Small molecule
- Molecular weight: 389.57
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 46.17
- LogP: 4.57
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Enterovirus-D68 US/KY/14-18953 infected in human RD cells assessed as reduction in virus induced cytopathic effect by measuring ATP level incubated for 72 hrs by cell titer-glo luminescent cell viability assay
- Assay organism: enterovirus D68
- Assay cell type: RD
- Target name: enterovirus D68
- Target type: ORGANISM
- Target organism: enterovirus D68

## Reference Molecule A
- Canonical SMILES: Cl.Nc1ccc(-c2ccc3ncc(-c4noc(C(F)(F)F)n4)cc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5220509
- Molecular weight: 392.77
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.83
- LogP: 4.97
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CCc1nc(-c2cnc3ccc(-c4ccc(N)cc4)cc3c2)no1.Cl
- Properties:
- ChEMBL ID: CHEMBL5220883
- Molecular weight: 352.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.83
- LogP: 4.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of GDP-BODIPY from C-terminal 6His-tagged BTN3A1 full interaction domain (unknown origin) expressed in Escherichia coli BL21 (DE) measured after 60 mins in presence of calcium by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Butyrophilin subfamily 3 member A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\CCP(=O)(O)OP(=O)(O)O)CO
- Properties:
- ChEMBL ID: CHEMBL4302450
- Molecule type: Small molecule
- Molecular weight: 260.12
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 124.29
- LogP: 0.61
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7870; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: C/C(=C\COP(=O)(O)OP(=O)(O)O)CO
- Properties:
- ChEMBL ID: CHEMBL145233
- Molecule type: Small molecule
- Molecular weight: 262.09
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.52
- LogP: 0.15
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccc(Cl)cc2)n2c1Cc1c(n(C)c3ccccc13)C2
- Properties:
- ChEMBL ID: CHEMBL2331909
- Molecule type: Small molecule
- Molecular weight: 535.04
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.52
- LogP: 5.74
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: COc1cc(-c2c(CO)c(CO)c3n2Cc2c(c4ccccc4n2C)C3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2331905
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.01
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at recombinant human pFA-CMV fused RXRgamma LBD expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid at 10 uM incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Retinoic acid receptor RXR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1624
- Preferred name: LEVOTHYROXINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 776.87
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.78
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.39

## 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=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
- Properties:
- ChEMBL ID: CHEMBL549748
- Preferred name: TETRAC
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 747.83
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 5.23
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum 20S proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of PA28alpha incubated for 1 to 2 hrs by fluorescence microplate reader assay
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4787081
- Molecule type: Unknown
- Molecular weight: 616.59
- Heavy atoms: 43
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 173.93
- LogP: 1.46
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.16

## 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 IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL4749043
- Molecule type: Unknown
- Molecular weight: 375.23
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 118.97
- LogP: -0.76
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in Candida albicans ATCC 90028 assessed as accumulation at G0/G1-phase by propidium iodide staining based flow cytometry
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C2CCCN2CCCn2nnc(-c3ccccc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4443102
- Molecule type: Unknown
- Molecular weight: 347.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.68

## 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: Fc1ccc(C2CCCN2CCCn2nnc(-c3ccccc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4440034
- Molecule type: Unknown
- Molecular weight: 351.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.84
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type B-Raf (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1NN
- Properties:
- ChEMBL ID: CHEMBL5291404
- Molecular weight: 330.47
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 67.51
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4320; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: O=S(=O)(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5278242
- Molecular weight: 560.08
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.14
- LogP: 5.74
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FLAG-tagged CDK14 (unknown origin) expressed in human HEK293 cells assessed as blocking of CDK14 pulldown at 500 to 1000 nM incubated for 4 hrs by biotinylated JNK-IN- based pull down assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cyclin-dependent kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(C(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4554744
- Molecule type: Unknown
- Molecular weight: 669.44
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 173.59
- LogP: 4.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.23

## 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: CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4555069
- Molecule type: Unknown
- Molecular weight: 734.52
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 185.62
- LogP: 6.16
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1