jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Protein Serine/Threonine Kinase, ERK1 enzyme inhibition (substrate: Myelin Basic Protein)
- Assay organism: Escherichia coli
- Target name: Mitogen-activated protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL468
- Preferred name: THALIDOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 258.23
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.55
- LogP: 0.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.72

## 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; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: Nc1ccc(Cc2ccc(N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL85728
- Preferred name: 4,4'-METHYLENEDIANILINE
- Molecule type: Small molecule
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 52.04
- LogP: 2.44
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]MPEPy from human mGluR5 expressed in cell membranes after 60 mins by liquid scintillation counting method
- Assay organism: Homo sapiens
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N[C@H](c2cncc(C#CC3COC3)c2)[C@@H](c2cccc(F)c2)O1
- Properties:
- ChEMBL ID: CHEMBL3970189
- Molecule type: Small molecule
- Molecular weight: 338.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 2.74
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1667; units nM; pChEMBL 5.78

## Query Molecule B
- Canonical SMILES: COc1cccc([C@H]2OC(=O)N[C@@H]2c2cncc(C#CC3CC(F)(F)C3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3940018
- Molecule type: Small molecule
- Molecular weight: 384.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 4.01
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HAP1 cells measured after 72 hrs by CellTiter-Glo Luminescent Cell Viability Assay
- Assay organism: Homo sapiens
- Assay cell type: HAP1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4788401
- Molecule type: Unknown
- Molecular weight: 512.7
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 89.28
- LogP: 6.65
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 119; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4756935
- Molecule type: Unknown
- Molecular weight: 561.76
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 117.43
- LogP: 5.11
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as viable cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(Br)cc(C/C(=N\OCc2ccccc2)C(=O)NCCCNCCCCNCCCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/OCc2ccccc2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL3775592
- Molecule type: Small molecule
- Molecular weight: 1080.55
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 143.9
- LogP: 8.66
- Rotatable bonds: 27
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CO/N=C(\Cc1cc(Br)c(OC)c(Br)c1)C(=O)NCCNCCNC(=O)/C(Cc1cc(Br)c(OC)c(Br)c1)=N/OC
- Properties:
- ChEMBL ID: CHEMBL3774553
- Molecule type: Small molecule
- Molecular weight: 829.18
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 131.87
- LogP: 4.37
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(N3CCCCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5267716
- Molecular weight: 323.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 3.79
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 54; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(N3CCCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5268057
- Molecular weight: 309.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HUVEC cells measured after 72 hrs by spectrophotometer method
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO
- Properties:
- ChEMBL ID: CHEMBL3693786
- Preferred name: CITARINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.96
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.45
- LogP: 4.79
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CNC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
- Properties:
- ChEMBL ID: CHEMBL4784006
- Molecule type: Unknown
- Molecular weight: 360.24
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of non-phosphorylated form of rabbit muscle glycogen phosphorylase
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Muscle tissue
- Target name: Glycogen phosphorylase, muscle form
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: Cl.OC[C@H]1NC[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL215137
- Molecule type: Small molecule
- Molecular weight: 169.61
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: -1.91
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.37

## 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: OC[C@H]1CNC[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL206468
- Preferred name: AFEGOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 147.17
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: -2.08
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GFP10/beta-arrestin2-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin2 recruitment after 20 mins by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Neurotensin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)c(CC=C)c1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4206391
- Molecule type: Small molecule
- Molecular weight: 841.11
- Heavy atoms: 60
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 258.31
- LogP: 2.17
- Rotatable bonds: 29
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.04

## 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 EC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL415788
- Molecule type: Protein
- Molecular weight: 817.01
- Heavy atoms: 58
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 10
- TPSA: 344.06
- LogP: -1.1
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 9.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cell cycle arrest in H1299 cells assessed as accumulation at G2/M phase by FACS
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)nc3)c1C2
- Properties:
- ChEMBL ID: CHEMBL245802
- Molecule type: Small molecule
- Molecular weight: 385.42
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.26
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(F)nc3)c1C2
- Properties:
- ChEMBL ID: CHEMBL247026
- Molecule type: Small molecule
- Molecular weight: 311.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.03
- LogP: 3.2
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]RA to binding Retinoic acid receptor RAR gamma
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2OC(CO)C(O)C(O)C2O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL66228
- Molecule type: Small molecule
- Molecular weight: 461.6
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 119.25
- LogP: 2.43
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 710; units nM; pChEMBL 6.15

## Query Molecule B
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL38
- Preferred name: TRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Cryptococcus neoformans
- Assay organism: Cryptococcus neoformans
- Target name: Cryptococcus neoformans
- Target type: ORGANISM
- Target organism: Cryptococcus neoformans

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL454320
- Preferred name: TRICIN
- Molecule type: Small molecule
- Molecular weight: 330.29
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.36
- LogP: 2.59
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- 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: COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc(OC)c3O[C@@H]2CO)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL523569
- Preferred name: PALSTATIN
- Molecule type: Small molecule
- Molecular weight: 524.48
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 157.28
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ratio
- Label type: binary
- Binary semantics: toxic
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)CS(=O)(=O)OCCBr
- Properties:
- ChEMBL ID: CHEMBL161737
- Molecule type: Small molecule
- Molecular weight: 281.15
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.51
- LogP: -0.27
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.51

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

## Reference Molecule A Other ChEMBL Evidence
- type Ratio; comment Toxic

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)CS(=O)(=O)OCCF
- Properties:
- ChEMBL ID: CHEMBL157995
- Molecule type: Small molecule
- Molecular weight: 220.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.51
- LogP: -0.7
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Nek2
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase Nek2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1615278
- Molecule type: Small molecule
- Molecular weight: 544.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.61
- LogP: 5.82
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1794070
- Preferred name: GSK-579289A
- Molecule type: Small molecule
- Molecular weight: 511.05
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.61
- LogP: 5.45
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MUTU-I cells assessed as activation of caspase 3 and 7 at 10 uM after 8 hrs by Apotox-Glo Triplex assay
- Assay organism: Homo sapiens
- Assay cell type: MUTU-I
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCN(C(=O)/C=C/c2c3ccccc3cc3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3102883
- Molecule type: Small molecule
- Molecular weight: 388.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 49.85
- LogP: 4.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- 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: CCN(CC)C(=O)O/N=C/C12c3ccccc3C(CC1C#N)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3105291
- Molecule type: Small molecule
- Molecular weight: 373.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.69
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.45

## 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: Antiproliferative activity against human HCT116 cells expressing wild type p53 incubated for 72 hrs by MTS 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: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL191334
- Preferred name: NUTLIN-3
- Molecule type: Small molecule
- Molecular weight: 581.5
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.47
- LogP: 5.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CC(C)(C)C[C@@H]1C=C(C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL4217905
- Molecule type: Small molecule
- Molecular weight: 574.52
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 5.55
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.32