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: Cytotoxicity against human HT-29 cells assessed as decrease in cell survival after 18 hrs by MTS 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: Cc1ccc(-c2c(-c3ccccc3)c3n(c2CC(=O)O)CC(C)(C)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2380931
- Molecule type: Small molecule
- Molecular weight: 359.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 42.23
- LogP: 5.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: CC(C)(C)C1=CC(=NNC(=O)c2ccncc2)C=C(C(C)(C)C)C1=O
- Properties:
- ChEMBL ID: CHEMBL527577
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.42
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in Lewis rat assessed as inhibition of TPA-induced ear edema
- Assay organism: Rattus norvegicus
- Assay tissue: Ear
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1=C([C@@H]2OC(=O)[C@@H]3CCC[C@H](C)[C@]32C)C(=O)OC1
- Properties:
- ChEMBL ID: CHEMBL1813461
- Preferred name: VELATUMOLIDE
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 2.23
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.68

## 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: C/C(=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H](O)[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL1813466
- Molecule type: Small molecule
- Molecular weight: 412.48
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 136.68
- LogP: 0.02
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Increase in cellular triglyceride level in human HepG2 cells
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCCCC4)nc4c(C(F)(F)F)cccn34)c2)c1
- Properties:
- ChEMBL ID: CHEMBL612006
- Molecule type: Small molecule
- Molecular weight: 529.58
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.91
- LogP: 6.2
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 128; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCSC4)nc4c(C(F)(F)F)cccn34)c2)c1
- Properties:
- ChEMBL ID: CHEMBL612007
- Molecule type: Small molecule
- Molecular weight: 533.6
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.91
- LogP: 5.72
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PROTAC activity at CRBN/BTK in human MINO cells assessed as decrease in BTK level incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MINO
- Target name: Protein cereblon/Tyrosine-protein kinase BTK
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)CCCCCCCOCCOCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
- Properties:
- ChEMBL ID: CHEMBL5289597
- Molecular weight: 961.09
- Heavy atoms: 70
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 15
- TPSA: 228.86
- LogP: 5.92
- Rotatable bonds: 26
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/CCCCCOCCOCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
- Properties:
- ChEMBL ID: CHEMBL5288045
- Molecular weight: 959.07
- Heavy atoms: 70
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 15
- TPSA: 228.86
- LogP: 5.69
- Rotatable bonds: 25
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: The concentration yielding a half maximal decrease of the 5-HTP was determined in rat brain hemispheres; inactive at 50 umol/kg
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C1CCc2cc3cc[nH]c3cc2C1
- Properties:
- ChEMBL ID: CHEMBL305341
- Molecule type: Small molecule
- Molecular weight: 270.42
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 4.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.86

## 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 ED50; units umol.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCN(CCC)C1CCc2ccc3c(CC(F)(F)F)c[nH]c3c2C1
- Properties:
- ChEMBL ID: CHEMBL110032
- Molecule type: Small molecule
- Molecular weight: 352.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against sweet almond Beta-glucosidase
- Assay organism: Prunus dulcis
- Target name: Beta-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Prunus avium

## Reference Molecule A
- Canonical SMILES: NCCc1cn(C(=O)c2ccccc2)cn1
- Properties:
- ChEMBL ID: CHEMBL157924
- Molecule type: Small molecule
- Molecular weight: 215.26
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.91
- LogP: 1.07
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.83

## 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 Ki; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL307429
- Preferred name: DUVOGLUSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Steroid hormone receptor ERR1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(-n2cc(C(=O)c3ccccc3O)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2381370
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: COC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL2381362
- Molecule type: Small molecule
- Molecular weight: 322.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 100.1
- LogP: 1.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein cereblon/FGFR3
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)N/N=C/c5ccc(OCCOCCOCCOCCOCCOCC(=O)NCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cc5)[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5284705
- Molecular weight: 1197.36
- Heavy atoms: 87
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 18
- TPSA: 275.14
- LogP: 3.9
- Rotatable bonds: 32
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- 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: COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)N/N=C/c5ccc(OCCOCCOCCOCC(=O)NCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cc5)[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5274043
- Molecular weight: 1109.25
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 256.68
- LogP: 3.87
- Rotatable bonds: 26
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: NA
- Label type: binary
- Binary semantics: activity
- Assay description: Dose required to inhibit cell growth was determined against LoVo cell line of human adenocarcinoma; NA= Not active represents IC50 >400 uM
- Assay organism: Homo sapiens
- Assay cell type: LoVo
- Target name: LoVo
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2ccccc2c(=O)n1CCCl
- Properties:
- ChEMBL ID: CHEMBL159446
- Molecule type: Small molecule
- Molecular weight: 224.65
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.86
- LogP: 0.93
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## 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 NA; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)nc(NC(=O)NCCCl)c1
- Properties:
- ChEMBL ID: CHEMBL159544
- Molecule type: Small molecule
- Molecular weight: 227.69
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.02
- LogP: 2.06
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco-2 cells assessed as receptor homodimerization after 24 hrs by mammalian two hybrid assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Retinoic acid receptor RXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(cc1Cc1ccc(C(=O)O)cc1F)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL575324
- Molecule type: Small molecule
- Molecular weight: 354.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL1023
- Preferred name: BEXAROTENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 348.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in heart of Balb/c nu/nu mouse xenografted with human A549 cells expressing luciferase gene at 3 mg/kg administered intratumorally measured after 6 hrs by fluorescence assay
- Assay organism: Mus musculus
- Assay tissue: Heart
- Assay cell type: A549
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4530881
- Molecule type: Unknown
- Molecular weight: 2928.48
- Heavy atoms: 207
- Hydrogen bond donors: 50
- Hydrogen bond acceptors: 36
- TPSA: 1276.12
- LogP: -9.57
- Rotatable bonds: 99
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4542975
- Molecule type: Unknown
- Molecular weight: 3261.82
- Heavy atoms: 230
- Hydrogen bond donors: 55
- Hydrogen bond acceptors: 43
- TPSA: 1407.68
- LogP: -11.92
- Rotatable bonds: 110
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC6 using p53 fluorogenic peptide (379 to 382 residues) RHKKAc as substrate by fluorescence-based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL2018302
- Preferred name: TUBASTATIN A
- Molecule type: Small molecule
- Molecular weight: 335.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.5
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(Cn2c(=O)c(F)cn(C3CCCO3)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4759780
- Molecule type: Unknown
- Molecular weight: 349.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.56
- LogP: 0.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against mouse Primary neocortical neuron cells assessed as effect on cell viability at 10 uM incubated for 24 hrs
- Assay organism: Mus musculus
- Assay cell type: Primary neocortical neuron
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(CCC3c4cc(OC)c(OC)cc4CCN3CC3CCOCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5532465
- Molecular weight: 464.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.95
- LogP: 5.15
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## 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: c1ccc2c(CCC3NCCc4cc5c(cc43)OCO5)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL5561717
- Molecular weight: 320.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 46.28
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Carworth farms No.1 albino mouse assessed as neurological impairment at 100 mg/kg, ip measured after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.O=C1[C@H]2CCCCN2[C@H](c2ccccc2)C(=O)N1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1947167
- Molecule type: Small molecule
- Molecular weight: 370.88
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 3.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

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

## Query Molecule B
- Canonical SMILES: O=C1[C@H](c2ccccc2)N2CCCC[C@H]2C(=O)N1CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1947168
- Molecule type: Small molecule
- Molecular weight: 348.45
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 3.19
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CN(Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1921849
- Molecule type: Small molecule
- Molecular weight: 387.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.45
- LogP: 4.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.41; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1921843
- Molecule type: Small molecule
- Molecular weight: 407.9
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.45
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.35