jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human N-terminal His/AVi-tagged biotinylated GTPase KRas G12D mutant (1 to 169 residues) expressed in Escherichia coli BL21 (DE3) in presence of GDP by SPR assay
- Assay organism: Homo sapiens
- Target name: GTPase KRas
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](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)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4074790
- Molecule type: Small molecule
- Molecular weight: 2517.05
- Heavy atoms: 176
- Hydrogen bond donors: 45
- Hydrogen bond acceptors: 33
- TPSA: 1134.3
- LogP: -11.13
- Rotatable bonds: 60
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](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)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4084139
- Molecule type: Small molecule
- Molecular weight: 2518.98
- Heavy atoms: 176
- Hydrogen bond donors: 46
- Hydrogen bond acceptors: 34
- TPSA: 1171.6
- LogP: -12.7
- Rotatable bonds: 60
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)NCCc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
- Properties:
- ChEMBL ID: CHEMBL390035
- Molecule type: Small molecule
- Molecular weight: 501.63
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.37
- LogP: 0.74
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4F)OC(C)(C)O[C@@H]23)O1
- Properties:
- ChEMBL ID: CHEMBL233019
- Molecule type: Small molecule
- Molecular weight: 491.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.37
- LogP: 1.16
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccn([C@H]2CC[C@H]2F)c1=O
- Properties:
- ChEMBL ID: CHEMBL5532502
- Molecular weight: 481.53
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.75
- LogP: 3.42
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.19; units nM; pChEMBL 9.72

## Query Molecule B
- Canonical SMILES: Cc1cc(-n2ccc(NC(=O)c3cn4cc(C56COC(C)(C5)C6)nc4nc3OC(C)C)n2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5560188
- Molecular weight: 473.54
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.46
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP13 in presence of 1% bovine serum albumin
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)s2)C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL511729
- Molecule type: Small molecule
- Molecular weight: 480.61
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.01
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: COCCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL512613
- Molecule type: Small molecule
- Molecular weight: 540.66
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 131.47
- LogP: 3.43
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HaCaT cells assessed as decrease in cell viability at 64 ug/ml after 2 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: HaCaT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4070040
- Molecule type: Small molecule
- Molecular weight: 373.53
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.38
- LogP: 4.28
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: C/C(=N\NC(=N)N)c1sc(-c2ccc(OC3CCCCCC3)cc2)nc1C
- Properties:
- ChEMBL ID: CHEMBL4087392
- Molecule type: Small molecule
- Molecular weight: 385.54
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.38
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as Gi-mediated inhibition of forskolin-stimulated SPAP secretion incubated for 10 mins prior to forskolin challenge measured after 5 hrs by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2413231
- Molecule type: Small molecule
- Molecular weight: 797.65
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 180.69
- LogP: 3.42
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.49; units nM; pChEMBL 9.31

## Query Molecule B
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCCCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2413234
- Molecule type: Small molecule
- Molecular weight: 909.87
- Heavy atoms: 65
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 180.69
- LogP: 6.54
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC8 (unknown origin) upto 100 uM using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cnccc1NC(=O)N1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL5416464
- Molecular weight: 263.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.23
- LogP: 2.61
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## 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: C#Cc1cnccc1NC(=O)CCC(=O)N1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL5430298
- Molecular weight: 319.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 2.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Average Binding Constant for AAK1; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: AP2-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL607707
- Preferred name: PELITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.28
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC6 expressed in HEK293 cells using Lys-Ac-AMC as substrate measured after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)C1c2ccccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3110003
- Molecule type: Small molecule
- Molecular weight: 225.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 2.3
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: Cc1ncc(-c2ccc(C(C(=O)NO)c3ccccc3F)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4437833
- Molecule type: Unknown
- Molecular weight: 337.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HT-29 cells after 72 hrs by cell titer 96 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: CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1C(=O)CCC2
- Properties:
- ChEMBL ID: CHEMBL1215348
- Molecule type: Small molecule
- Molecular weight: 544.68
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.58
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCc1c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)[nH]c2c1C(=O)CCC2
- Properties:
- ChEMBL ID: CHEMBL1215349
- Molecule type: Small molecule
- Molecular weight: 572.73
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.58
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsome suspension using midazolam substrate incubated for 30 mins by LC/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL4519023
- Molecule type: Unknown
- Molecular weight: 462.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 91.52
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)[C@H]2CCOC2)CCN31
- Properties:
- ChEMBL ID: CHEMBL5274631
- Molecular weight: 541.57
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.82
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=S1(=O)C=Cc2ccc(Nc3cccc(OC(F)(F)F)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL3976492
- Molecule type: Small molecule
- Molecular weight: 341.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 4.09
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.91

## 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 1980; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: O=S1(=O)C=Cc2ccc(Nc3ccc(F)c(F)c3)cc21
- Properties:
- ChEMBL ID: CHEMBL3967971
- Molecule type: Small molecule
- Molecular weight: 293.29
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 3.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP8
- Target name: Dipeptidyl peptidase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCCCC1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL474800
- Molecule type: Small molecule
- Molecular weight: 406.41
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 127.73
- LogP: 1.25
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(C(C)C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL494147
- Molecule type: Small molecule
- Molecular weight: 556.58
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 146.19
- LogP: 3.04
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibition of electrically evoked-contraction
- Assay organism: Cavia porcellus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL269842
- Molecule type: Small molecule
- Molecular weight: 765.88
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.16
- LogP: 3.87
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50.6; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL244265
- Molecule type: Small molecule
- Molecular weight: 618.71
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 162.06
- LogP: 3.14
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Vascular endothelial growth factor receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 % Ctrl; relation =; value 69.5; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0