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: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2cc(F)ccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL476106
- Molecule type: Small molecule
- Molecular weight: 381.45
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.36
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.8; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL476323
- Preferred name: MK-0249
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 431.46
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.36
- LogP: 4.58
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of inner membrane permeabilization of Escherichia coli ML-35p at 100 uM by ONPG hydrolysis based spectrophotometric assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1673293
- Molecule type: Small molecule
- Molecular weight: 565.88
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.98
- LogP: 4.48
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.2

## 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: CCCCCCCCNCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1275763
- Molecule type: Small molecule
- Molecular weight: 677.12
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.78
- LogP: 7.43
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant VEGFR-2 kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate incubated for 60 mins by ELISA method
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2NC(SCC(=O)Nc3ccc(C(C)=O)cc3)=NC(=O)C2C#N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5400653
- Molecular weight: 496.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 139.11
- LogP: 2.95
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 198.7; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CC(=O)c1ccc(NC(=O)CSC2=NC(=O)C(C#N)C(c3ccccc3)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL5396774
- Molecular weight: 406.47
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.42
- LogP: 2.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
- Properties:
- ChEMBL ID: CHEMBL435523
- Molecule type: Small molecule
- Molecular weight: 459.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 6.31
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.2; units nM; pChEMBL 8.14

## Query Molecule B
- Canonical SMILES: CCCc1c(OCCCCOc2ccccc2CC(=O)O)ccc2c(-c3ccccc3)noc12
- Properties:
- ChEMBL ID: CHEMBL176421
- Molecule type: Small molecule
- Molecular weight: 459.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 6.31
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse assessed as irritation at site of drug application administered id loaded in rOspA proteoliposomes
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1779325
- Preferred name: MURAMYL DIPEPTIDE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 492.48
- Heavy atoms: 34
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 246.84
- LogP: -4.33
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.13

## 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: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](CC)NC(=O)CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4099239
- Molecule type: Small molecule
- Molecular weight: 1055.45
- Heavy atoms: 74
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 305.04
- LogP: 6.25
- Rotatable bonds: 47
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.03

## 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 recombinant matrix metalloprotease-3 (MMP-3)
- Assay organism: Homo sapiens
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccccc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL27647
- Molecule type: Small molecule
- Molecular weight: 458.54
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 3.98
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.47

## 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: CNC(=O)[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL28389
- Molecule type: Small molecule
- Molecular weight: 548.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 5.57
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(NCCNc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1
- Properties:
- ChEMBL ID: CHEMBL5171734
- Molecular weight: 457.37
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 116.57
- LogP: 4.42
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18190; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCCCCNc2nc(N)nc(N)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL5197911
- Molecular weight: 400.53
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 118.45
- LogP: 1.84
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human PC3 cells at 50 nM after 72 hrs by crystal violet method
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(CC(=O)OCCCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3105136
- Molecule type: Small molecule
- Molecular weight: 473.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 101.73
- LogP: 4.81
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.16

## 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: CC1=C(CC(=O)OCCCCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3105192
- Molecule type: Small molecule
- Molecular weight: 680.78
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 145.7
- LogP: 5.92
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human MCF7 cells assessed as increase in p62 degradation at 2.5 uM after 24 hrs in presence of chloroquine by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(=O)c2ccsc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL52388
- Molecule type: Small molecule
- Molecular weight: 214.25
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.14
- LogP: 2.79
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## 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=C1C(=O)c2sccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4796608
- Molecule type: Unknown
- Molecular weight: 214.25
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.14
- LogP: 2.79
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability of the compound in 0.1 M aqueous acetate buffer assessed as hydrolysis at pH 4.6 after 96 hrs
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](O)[C@@]2(O)C1
- Properties:
- ChEMBL ID: CHEMBL1277747
- Molecule type: Small molecule
- Molecular weight: 462.72
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 6.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.47

## 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: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL497834
- Molecule type: Small molecule
- Molecular weight: 402.66
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.36
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as reduction cell viability incubated for 48 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: O=C(Nc1ccc(Nc2ccnc3ccccc23)cc1)c1ccc(Nc2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5276042
- Molecular weight: 431.5
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 6.37
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## 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: O=C(Nc1ccc(Nc2ccnc3ccccc23)cc1)c1cccc(Nc2ccnc3ccccc23)c1
- Properties:
- ChEMBL ID: CHEMBL5285340
- Molecular weight: 481.56
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 7.52
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Coxsackievirus A16 shzh05-1 infected in African green monkey Vero cells assessed as reduction in viral-induced cytopathic effect by Reed and Muench analysis
- Assay organism: Coxsackievirus A16
- Assay cell type: Vero
- Target name: Coxsackievirus A16
- Target type: ORGANISM
- Target organism: Coxsackievirus A16

## Reference Molecule A
- Canonical SMILES: CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccnc1)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL4081087
- Molecule type: Small molecule
- Molecular weight: 377.55
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.51
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7410; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL4063027
- Molecule type: Small molecule
- Molecular weight: 430.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.24
- LogP: 4.22
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in CB17/IcrHSD-Prkdc-SCID mouse xenografted with human LNCaP C4-2B cells assessed as effect on body weight at 50 mg/kg, ip administered 5 times per week for 25 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1noc2ccc(-c3nc4ccc(N5CCOC[C@@H]5C)cc4n3CC3CCCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL4791634
- Molecule type: Unknown
- Molecular weight: 444.58
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.32
- LogP: 5.96
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## 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: COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL4798044
- Molecule type: Unknown
- Molecular weight: 427.28
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.66
- LogP: 3.72
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
- Assay organism: Mus musculus
- Target name: Dual specificity protein kinase CLK1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NCCOCCOCCOCCOc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL3092863
- Molecule type: Small molecule
- Molecular weight: 498.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 134.89
- LogP: 1.74
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61; units nM; pChEMBL 7.21

## Query Molecule B
- Canonical SMILES: O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1802358
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 2.35
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase Nek1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
- Properties:
- ChEMBL ID: CHEMBL5084426
- Molecule type: Unknown
- Molecular weight: 534.52
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 116.44
- LogP: 4.35
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; relation =; value 78; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4795065
- Preferred name: Borussertib
- Molecule type: Unknown
- Molecular weight: 596.69
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.88
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0