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: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production after 24 hrs by Griess assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC1=CC2(C=C(OC)C1=O)[C@@H](CO)[C@H](c1ccc(O)c(OC)c1)O[C@H]2[C@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL3593602
- Molecule type: Small molecule
- Molecular weight: 422.43
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.91
- LogP: 0.43
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: COC1=CC2(C=C(OC)C1=O)[C@@H](CO)[C@H](c1cc(OC)c(O)c(OC)c1)O[C@H]2[C@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL3593249
- Molecule type: Small molecule
- Molecular weight: 452.46
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 144.14
- LogP: 0.44
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His-tagged human recombinant IDH1 R132H mutant (1 to 414) expressed in Sf9 incubated for 60 mins by size-exclusion chromatography analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4280772
- Molecule type: Small molecule
- Molecular weight: 436.34
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.62
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4277352
- Molecule type: Small molecule
- Molecular weight: 464.39
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 75.62
- LogP: 5.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminus His6-tagged human kallikrein 6 expressed in baculovirus infected insect sf9 cells using Boc-Phe-Ser-Arg-AMC as substrate by fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Kallikrein-6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)s4)C3=O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL435585
- Molecule type: Small molecule
- Molecular weight: 458.57
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 125.58
- LogP: 2.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7750; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: COc1ccc2ccc(S(=O)(=O)N(Cc3ccsc3)[C@H]3CCN(Cc4csc(C(=N)N)c4)C3=O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2047314
- Molecule type: Small molecule
- Molecular weight: 554.72
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.79
- LogP: 4.25
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MDR protein in wild-type Staphylococcus aureus 8325-4 assessed as potentiation of antimicrobial activity of berberine after 18 hrs by twofold serial dilution method
- Assay organism: Staphylococcus aureus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)O[C@@H]1c3ccc(O)cc3OC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL413297
- Molecule type: Small molecule
- Molecular weight: 270.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.92
- LogP: 3.01
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.86

## 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: COc1ccc2c(c1)O[C@@H]1c3ccc(OC)c(O)c3OC[C@H]21
- Properties:
- ChEMBL ID: CHEMBL480074
- Molecule type: Small molecule
- Molecular weight: 300.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.02
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT1080 cells assessed as cell growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(C2=C(c3ccc4ccccc4c3)C(=O)N(O)C2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3360143
- Molecule type: Small molecule
- Molecular weight: 405.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.3
- LogP: 3.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6400; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)N(C)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3360150
- Molecule type: Small molecule
- Molecular weight: 383.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.3
- LogP: 2.63
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum. Inhibitor assay, 384 well plate, luminescence read.
- Assay organism: Plasmodium falciparum
- Target name: Lysine--tRNA ligase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum (isolate 3D7)

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC2CCc3c2[nH]c(=O)n(C2CCCCC2)c3=O)c1C
- Properties:
- ChEMBL ID: CHEMBL3443669
- Molecule type: Small molecule
- Molecular weight: 353.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.89
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2454.27; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: Cc1ncc2c(n1)CN(CC1CCCCO1)CC2
- Properties:
- ChEMBL ID: CHEMBL3452407
- Molecule type: Small molecule
- Molecular weight: 247.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.25
- LogP: 1.71
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Mus musculus albino (mouse) assessed as protection against subcutaneous metrazole-induced seizure at 300 mg/kg, ip after 4 hr
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2nc(-c2ccccc2)n1-c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
- Properties:
- ChEMBL ID: CHEMBL2235581
- Molecule type: Small molecule
- Molecular weight: 411.38
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 116.95
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## 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=c1c2ccccc2nc(-c2ccccc2)n1-c1nnc(-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL2235577
- Molecule type: Small molecule
- Molecular weight: 366.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.81
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase SIK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL103667
- Preferred name: DORAMAPIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 527.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## 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 Ki; relation >; value 3981.07; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCCCCCCCCN)cnc(N)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1978166
- Molecule type: Small molecule
- Molecular weight: 525.72
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 106.06
- LogP: 7.54
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDK1 in human PC3 cells assessed as reduction in AKT Thr308 phosphorylation after 45 mins
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: 3-phosphoinositide-dependent protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(-c2c[nH]c3ncc(-c4cnn(CCN(C)C)c4)cc23)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3814770
- Molecule type: Small molecule
- Molecular weight: 376.47
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.54
- LogP: 2.59
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CCc1cc(-c2c[nH]c3ncc(-c4ccn[nH]4)cc23)nc(N)n1
- Properties:
- ChEMBL ID: CHEMBL3814539
- Molecule type: Small molecule
- Molecular weight: 305.35
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.16
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as inhibition of cell proliferation after 24 hrs by WST-1 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: CC1=CC[C@H]2[C@@H]3[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]4[C@H](C)CCO[C@@]4(C)[C@@H]3C(C)=C[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3290500
- Molecule type: Small molecule
- Molecular weight: 428.57
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.99
- LogP: 4.29
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74800; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: C=C1[C@@H]2C(C)=C[C@@H]3CC(C)=CC[C@H]3[C@@H]2[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]1[C@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3290502
- Molecule type: Small molecule
- Molecular weight: 412.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 5.08
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at delta opioid receptor (unknown origin) up to 10 uM by GTPgammaS functional assay
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(=O)c2cc(O)c(O)c(CC=C(C)C)c2)c(C/C=C(\C)CCC=C(C)C)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4101351
- Molecule type: Small molecule
- Molecular weight: 493.64
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.02
- LogP: 7.11
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.23

## 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: COc1cc(OC)c(C/C=C(\C)CCC=C(C)C)c(C(=O)Nc2cc(O)c(O)c(CC=C(C)C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4083863
- Molecule type: Small molecule
- Molecular weight: 493.64
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.02
- LogP: 7.11
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MDA-MB-231 cells assessed as DNA fragmentation after 24 hrs by ELISA relative to control
- 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: CC(C)Sc1nc(NCCCO)c2cccnc2n1
- Properties:
- ChEMBL ID: CHEMBL1824471
- Molecule type: Small molecule
- Molecular weight: 278.38
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70.93
- LogP: 2.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.48

## 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: c1ccc(CCNc2nc(NCCc3ccccc3)c3cccnc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1824485
- Molecule type: Small molecule
- Molecular weight: 369.47
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.73
- LogP: 4.33
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human HeLaS3 cells at 30 uM after 7 to 24 hrs under hypoxic condition by ICP-MS analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa S3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: OC[C@H]1OC[C@H](B2OC3(CCCCC3)C3(CCCCC3)O2)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4280837
- Molecule type: Small molecule
- Molecular weight: 354.25
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.38
- LogP: 1.41
- Rotatable bonds: 2
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.65

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: OC[C@H]1OC[C@H](B(O)O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4291474
- Molecule type: Small molecule
- Molecular weight: 191.98
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: -3.06
- Rotatable bonds: 2
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PRMT8 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc(-c2c[nH]cc2CNCCN)cc1
- Properties:
- ChEMBL ID: CHEMBL5633822
- Molecular weight: 273.38
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 63.07
- LogP: 2.52
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CNCCNCc1c[nH]nc1-c1ccc(O[C@H]2C[C@H](OCCC3CCCCC3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL5633815
- Molecular weight: 426.61
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 71.2
- LogP: 4.28
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration required to reduce cell number to 50% of control cultures in P388 (murine leukemia cell line)
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc2nc3cccc(C(=O)NCCN4CCN(CCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12
- Properties:
- ChEMBL ID: CHEMBL32741
- Molecule type: Small molecule
- Molecular weight: 612.74
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.24
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2240; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL31400
- Preferred name: ELINAFIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 520.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.82
- LogP: 3.45
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 8.82