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 A549 cells after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@@]4(C)[C@@H]2C(=O)C[C@@H]1[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL3092683
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 1.82
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.52

## 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: C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2C(=O)C[C@@H]1[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL3092689
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 1.82
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of SIRT2 in A549 cells assessed as ability to induce hyperacetylation of tubulin by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL6291
- Preferred name: BISINDOLYLMALEIMIDE IX
- Molecule type: Small molecule
- Molecular weight: 457.56
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 105.9
- LogP: 3.72
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1
- Properties:
- ChEMBL ID: CHEMBL430574
- Preferred name: PAULLONE
- Molecule type: Small molecule
- Molecular weight: 248.29
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 3.33
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from mouse brain membranes.
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1[C@@H]2Oc3c(O)ccc4c3C23CCN(CC2CC2)C(C4)[C@]3(O)C[C@@]12CCc1ccccc1C2
- Properties:
- ChEMBL ID: CHEMBL105081
- Molecule type: Small molecule
- Molecular weight: 457.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 3.31
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.72; units nM; pChEMBL 9.14

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL399708
- Preferred name: SPIROINDANYLOXYMORPHONE
- Molecule type: Small molecule
- Molecular weight: 403.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 2.14
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on copper concentration in Wistar rat brain corpus callosum at 5 mg/kg, iv after 1 hr relative to control
- Assay organism: Rattus norvegicus
- Assay tissue: Corpus callosum
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1c(I)cc(Cl)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL497
- Preferred name: CLIOQUINOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.5
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 3.2
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## 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: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
- Properties:
- ChEMBL ID: CHEMBL18442
- Preferred name: PLERIXAFOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 502.8
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat alpha1beta1gamma1delta1 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh puff-induced maximum channel current amplitude measured at holding potential of -60 mV by two-electrode voltage clamp technique
- Assay organism: Rattus norvegicus
- Assay cell type: Oocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[N+]1(Cc2cccc(/N=N/c3cccc(C[N+]4(C)CCCCC4)c3)c2)CCCCC1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4782657
- Molecule type: Unknown
- Molecular weight: 660.43
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 24.72
- LogP: 0.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 460; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: C[N+]1(Cc2cccc(/N=N/c3cccc(C[N+]4(C)CC=CCC4)c3)c2)CC=CCC1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL4792178
- Molecule type: Unknown
- Molecular weight: 656.39
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 24.72
- LogP: -0.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MAO-B expressed in baculovirus infected insect cell membranes using kynuramine as substrate after 15 to 20 mins by discontinuous fluorimetric method
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL396778
- Preferred name: SAFINAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 302.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 2.37
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: C#CCN(C)[C@H](C)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL972
- Preferred name: SELEGILINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 187.29
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human UACC-257 cells assessed as growth inhibition at 10 uM relative to control
- Assay organism: Homo sapiens
- Assay cell type: UACC-257
- Target name: UACC-257
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCNCC(O)COc1ccc(/C(=C(\C)c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4797773
- Molecule type: Unknown
- Molecular weight: 399.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 5.18
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## 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: C/C(=C(/c1ccccc1)c1ccc(OCC(O)CN2CCCCC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4790782
- Molecule type: Unknown
- Molecular weight: 427.59
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 5.89
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in Cellulomonas sp
- Assay organism: Cellulomonas
- Target name: Purine nucleoside phosphorylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(O)c2ncn(CC[C@@H]3C[C@H]3C(F)(F)P(=O)(O)O)c2n1
- Properties:
- ChEMBL ID: CHEMBL97006
- Molecule type: Small molecule
- Molecular weight: 349.23
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 147.38
- LogP: 0.91
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.58

## 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: O=P(O)(O)C(F)(F)C[C@H]1COC[C@@H]1Cn1cnc2c(O)ncnc21
- Properties:
- ChEMBL ID: CHEMBL94920
- Molecule type: Small molecule
- Molecular weight: 364.25
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.59
- LogP: 0.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: pEC50
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Alpha-2B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL1276247
- Molecule type: Small molecule
- Molecular weight: 272.37
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 33.62
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.93

## 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 pEC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1ccccc1C1CC1)C1=NCCN1
- Properties:
- ChEMBL ID: CHEMBL1276219
- Molecule type: Small molecule
- Molecular weight: 230.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 33.62
- LogP: 2.33
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Endoplasmin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC(F)F)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4749696
- Molecule type: Unknown
- Molecular weight: 344.28
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 148.41
- LogP: -1.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4794716
- Molecule type: Unknown
- Molecular weight: 304.31
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.18
- LogP: -1.56
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against BALB/c mouse splenocytes assessed as [3H]-thymidine incorporation after 24 hrs by beta-radiation counting analysis relative to control
- Assay organism: Mus musculus
- Assay cell type: Splenocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCO
- Properties:
- ChEMBL ID: CHEMBL137
- Preferred name: METRONIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 171.16
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.19
- LogP: 0.09
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
- Properties:
- ChEMBL ID: CHEMBL172
- Preferred name: (S,R)-MEFLOQUINE
- Molecule type: Small molecule
- Molecular weight: 378.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 4.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNIK (unknown origin)
- Assay organism: Homo sapiens
- Target name: TRAF2 and NCK-interacting protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F
- Properties:
- ChEMBL ID: CHEMBL5199698
- Molecular weight: 385.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.03
- LogP: 5.16
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.64

## 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 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1cc(-c2cc(C)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5195653
- Molecular weight: 372.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.36
- LogP: 3.77
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in human liver microsome assessed as glutathione-compound adduct formation at 50 uM after 2 hrs by LC/MS/MS method
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)nsc2c1
- Properties:
- ChEMBL ID: CHEMBL1807535
- Molecule type: Small molecule
- Molecular weight: 381.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.12
- LogP: 3.55
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: Cc1c(C)n(C)c2c(Cn3c(=O)n(CCC(=O)O)c4ccccc43)cccc12
- Properties:
- ChEMBL ID: CHEMBL1807637
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 69.16
- LogP: 3.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: BTB/POZ domain-containing protein KCTD12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4562881
- Molecule type: Unknown
- Molecular weight: 1899.27
- Heavy atoms: 135
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 24
- TPSA: 681.35
- LogP: -3.71
- Rotatable bonds: 57
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.03

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4441948
- Molecule type: Unknown
- Molecular weight: 1823.17
- Heavy atoms: 129
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 24
- TPSA: 681.35
- LogP: -4.93
- Rotatable bonds: 55
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H460 cells using 1% DMSO/water compound formulation after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1n(Cc2ccc3ccccc3c2)cc[n+]1Cc1ccc2ccccc2c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4077890
- Molecule type: Small molecule
- Molecular weight: 471.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.81
- LogP: 3.31
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 920; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: CCc1n(Cc2ccc3ccccc3c2)cc[n+]1Cc1ccc2ccccc2c1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4065263
- Molecule type: Small molecule
- Molecular weight: 457.42
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.81
- LogP: 2.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.04