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 human Pyk2 by HTRF assay
- Assay organism: Homo sapiens
- Target name: Protein-tyrosine kinase 2-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4cc(Cc5ccccc5)cn(-c5ccccc5)c4=O)nc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL570369
- Molecule type: Small molecule
- Molecular weight: 584.63
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.57
- LogP: 6.43
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4cc(-c5cnccn5)cn(-c5ccccc5)c4=O)nc3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL570189
- Molecule type: Small molecule
- Molecular weight: 542.56
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 121.12
- LogP: 5.29
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCNC(=O)Nc1ccc2cc3ccc(NC(=O)NCCCCCC)cc3nc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL457312
- Molecule type: Small molecule
- Molecular weight: 500.09
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 95.15
- LogP: 7.21
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## 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 3094; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: CCCCCNC(=O)Nc1ccc2cc3ccc(NC(=O)NCCCCC)cc3nc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL457311
- Molecule type: Small molecule
- Molecular weight: 472.03
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 95.15
- LogP: 6.43
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition of 5-lipoxygenase activity in a broken cell supernatant rat basophilic leukemia cells
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)NC(=O)N(C)O)n2Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL290170
- Molecule type: Small molecule
- Molecular weight: 516.15
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.5
- LogP: 7.71
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)CN(O)C(N)=O)n2Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL39189
- Molecule type: Small molecule
- Molecular weight: 516.15
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.49
- LogP: 7.7
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human melatonin MT2 receptor expressed in HEK293 cells co-transfected with Galphai9 chimera construct assessed as stimulation of inositol phosphate production by HTRF based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melatonin receptor type 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(C(O)c3ccc(Cl)cc3)c(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL5409564
- Molecular weight: 372.85
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 74.35
- LogP: 3.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## 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: O=C(NCCc1c(C(O)c2ccccc2)[nH]c2ccccc12)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5399158
- Molecular weight: 362.35
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCCc1nc(-c2cc(N)ccc2Cl)oc1C
- Properties:
- ChEMBL ID: CHEMBL3785551
- Molecule type: Small molecule
- Molecular weight: 282.8
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.05
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: CSCCc1nc(-c2cccc(NC(=N)N)c2)oc1C
- Properties:
- ChEMBL ID: CHEMBL3134309
- Molecule type: Small molecule
- Molecular weight: 290.39
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.93
- LogP: 2.86
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disruption of PICK1-GluA2 interaction in lumbar spinal cord lysates of male C57BL/6 mouse assessed as reduction in GluA2 S880 phosphorylation levels at 20 uM, IT and measured by immunoblot analysis
- Assay organism: Mus musculus
- Assay tissue: Lumbar spinal cord
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCN(CCOCCOCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)C(=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(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5087330
- Molecule type: Unknown
- Molecular weight: 3234.92
- Heavy atoms: 230
- Hydrogen bond donors: 53
- Hydrogen bond acceptors: 42
- TPSA: 1386.4
- LogP: -8.42
- Rotatable bonds: 119
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## 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)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)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](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5085310
- Molecule type: Unknown
- Molecular weight: 2223.68
- Heavy atoms: 158
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 29
- TPSA: 1057.07
- LogP: -9.13
- Rotatable bonds: 79
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Anopheles stephensi
- Target type: ORGANISM
- Target organism: Anopheles stephensi

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C)nc(OCc2cn(CC(=O)O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H]([C@@H](C)CC)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)nn2)nc1-c1cc(OC)c(OC)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4457879
- Molecule type: Unknown
- Molecular weight: 1071.19
- Heavy atoms: 77
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 20
- TPSA: 274.37
- LogP: 6.82
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.06

## 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]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
- Properties:
- ChEMBL ID: CHEMBL330828
- Preferred name: IVM AGLYCONE
- Molecule type: Small molecule
- Molecular weight: 586.77
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 114.68
- LogP: 4.53
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: L2987
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)CC(S)C1=O)C[C@@H]3OC1C[C@H](N)C(O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL302317
- Molecule type: Small molecule
- Molecular weight: 784.84
- Heavy atoms: 55
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 267.84
- LogP: 0.52
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)C(O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL303202
- Molecule type: Small molecule
- Molecular weight: 729.73
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 244.68
- LogP: 1.25
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at rat cloned mGluR1a expressed in CHO cells assessed as effect on cAMP accumulation
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Metabotropic glutamate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@H](C(=O)O)c1cc(O)no1
- Properties:
- ChEMBL ID: CHEMBL30285
- Preferred name: IBOTENIC ACID
- Molecule type: Small molecule
- Molecular weight: 158.11
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: -0.54
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 43000; units nM; pChEMBL 4.37

## Query Molecule B
- Canonical SMILES: N[C@H](C(=O)O)[C@H]1CC(O)=NO1
- Properties:
- ChEMBL ID: CHEMBL260122
- Molecule type: Small molecule
- Molecular weight: 160.13
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 105.14
- LogP: -0.94
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HFF
- Assay organism: Homo sapiens
- Assay cell type: HFF
- Target name: HFF
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(NCc3ccc(F)cc3)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4558658
- Molecule type: Unknown
- Molecular weight: 511.6
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 97.84
- LogP: 5.21
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.45

## 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 7170; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: O=C(CCCCSc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[nH]1)NO
- Properties:
- ChEMBL ID: CHEMBL3426803
- Molecule type: Small molecule
- Molecular weight: 395.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.08
- LogP: 3.87
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in icv dosed C57BL/6N mouse assessed as decrease in immobility time measured after 36 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Br)cc3C)o2)n1
- Properties:
- ChEMBL ID: CHEMBL1340146
- Molecule type: Small molecule
- Molecular weight: 388.27
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.06
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.72

## 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: CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL41
- Preferred name: FLUOXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 309.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Far upstream element-binding protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 1025.58; units nM; pChEMBL 5.99

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human U937 cells at 0.1 nM to 1000 nM after 72 hrs by particle counter based cell counting assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
- Properties:
- ChEMBL ID: CHEMBL449158
- Preferred name: BRYOSTATIN 1
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 905.04
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 240.11
- LogP: 4.28
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.08

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@H](C)[C@H](O)C[C@@H]4C[C@@H]5CC(=O)O[C@@]5(O4)C(=O)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL3581527
- Molecule type: Small molecule
- Molecular weight: 792.92
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 210.65
- LogP: 3.52
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Proton-coupled folate transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4553188
- Molecule type: Unknown
- Molecular weight: 538.44
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 211.57
- LogP: 1.02
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 109; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]c(CCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4471269
- Molecule type: Unknown
- Molecular weight: 470.44
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 211.57
- LogP: 0.09
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
- 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: Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL5089580
- Molecule type: Unknown
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.34
- LogP: 4.19
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 133; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL240624
- Preferred name: PRELADENANT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 503.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 125
- LogP: 2.16
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.53