jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: QT
- Label type: binary
- Binary semantics: activity
- Target name: Canis familiaris
- Target type: ORGANISM
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: c1ccc(CN2CC3CN(NCC4CC4)CC(C2)C32SCCS2)cc1
- Properties:
- ChEMBL ID: CHEMBL1160558
- Molecule type: Small molecule
- Molecular weight: 375.61
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 18.51
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.85

## 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 QT; comment Not Active
- type QT; comment Not Active

## Query Molecule B
- Canonical SMILES: Cl.c1ccc(CN2CC3CSCC(C3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL87832
- Molecule type: Small molecule
- Molecular weight: 269.84
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 3.24
- LogP: 3.29
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania major promastigotes assessed as inhibition of [3H]thymidine uptake after 18 hrs by scintillation counting
- Assay organism: Leishmania major
- Target name: Leishmania major
- Target type: ORGANISM
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3C4=CCC5=CC(=O)[C@@H](O)C[C@]5(C)[C@H]4C[C@H](O)[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL455616
- Preferred name: MUZANZAGENIN
- Molecule type: Small molecule
- Molecular weight: 442.6
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 3.78
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: C=C[C@H](/C=C\c1ccc(O)cc1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL451713
- Preferred name: NYASOL
- Molecule type: Small molecule
- Molecular weight: 252.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability after 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa S3
- Target name: HeLa S3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1ncnc2c1c1ccsc1n2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4062283
- Molecule type: Small molecule
- Molecular weight: 455.39
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 149.99
- LogP: -2.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2190; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](n2c3ccsc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4081046
- Molecule type: Small molecule
- Molecular weight: 423.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 113.77
- LogP: 2.67
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human IDH1 R132H mutant extracted from Escherichia coli BL21 (DE3) cells using alpha-ketoglutarate as substrate at 2 uM incubated for 60 mins in presence of NADPH by absorbance based assay relative to control
- Assay organism: Homo sapiens
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C
- Properties:
- ChEMBL ID: CHEMBL5614192
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 4.81
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.44

## 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; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COCOc1ccc(/C=C/C(=O)c2cc(CC=C(C)C)c(OC)cc2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5612228
- Molecular weight: 396.48
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 5.09
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human castration-resistant prostate cancer cells
- Assay organism: Homo sapiens
- Assay cell type: Cancer cell lines
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL409
- Preferred name: BICALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 430.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.26
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2105738
- Preferred name: GALETERONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 388.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 5.81
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CD1 albino mouse assessed as protection against subcutaneous pentylenetetrazole-induced seizures at 300 mg/kg, ip after 4 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC1(C)CC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3775425
- Molecule type: Small molecule
- Molecular weight: 377.87
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 2.16
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## 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: CC1CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1834304
- Molecule type: Small molecule
- Molecular weight: 333.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.93
- LogP: 0.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in CF1 mouse assessed as minimal motor impairment at 300 mg/kg, ip after 4 hrs by rotorod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(=O)c3cc(CN4CCN(Cc5ccccc5)CC4)ccc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL2401937
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 45.92
- LogP: 4.27
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.46

## 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: COc1ccc2c(=O)c3cc(CN4CCN(c5ccccc5OC)CC4)ccc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL2401938
- Molecule type: Small molecule
- Molecular weight: 430.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.15
- LogP: 4.29
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Nociceptin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL408356
- Molecule type: Protein
- Molecular weight: 1822.11
- Heavy atoms: 129
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 26
- TPSA: 842.19
- LogP: -11.69
- Rotatable bonds: 63
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.08; units nM; pChEMBL 10.1

## Query Molecule B
- Canonical SMILES: CC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL414542
- Molecule type: Protein
- Molecular weight: 1822.11
- Heavy atoms: 129
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 26
- TPSA: 842.19
- LogP: -11.69
- Rotatable bonds: 63
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 10.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Tubulin polymerization-promoting protein
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2CC=CCC2C#N)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL417295
- Molecule type: Small molecule
- Molecular weight: 273.33
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.48
- LogP: 3.29
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.79

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1ccc([C@@H]2CC=CC[C@H]2[N+](=O)[O-])c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2288594
- Molecule type: Small molecule
- Molecular weight: 293.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.83
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in BALB/c mouse assessed as increase in survival rate at 2.6 umol/kg/day, po bid administered on day 0 prior to viral infection continued for day 1 to day 4 measured on day 14
- Assay organism: Influenza A virus (A/WSN/1933(H1N1))
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
- Properties:
- ChEMBL ID: CHEMBL2206932
- Preferred name: TAMIPHOSPHOR MONOETHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 390.42
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 146.76
- LogP: 1.43
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.23

## 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: CCCCCCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
- Properties:
- ChEMBL ID: CHEMBL3263941
- Molecule type: Small molecule
- Molecular weight: 446.53
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 146.76
- LogP: 2.99
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Photocytotoxicity against rat RGK1 cells assessed as cell survival preincubated for 24 hrs followed by irradiation at 16 J/cm2 measured at 24 hrs by WST-8 assay
- Assay organism: Rattus norvegicus
- Assay cell type: RGK1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](Sc2c(F)c(F)c(/C3=C4\C=CC(=N4)C(c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(S[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(F)c5F)c5ccc([nH]5)/C(c5c(F)c(F)c(F)c(F)c5F)=C5/C=CC3=N5)C=C4)c(F)c2F)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3735270
- Molecule type: Small molecule
- Molecular weight: 1326.99
- Heavy atoms: 90
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 233.17
- LogP: 8.06
- Rotatable bonds: 10
- Ring count: 11
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN1CC2C3=N/C(=C(/c4c(F)c(F)c(S[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)/C(c5c(F)c(F)c(S[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(F)c5F)=C5/C=CC(=N5)C3c3c(F)c(F)c(F)c(F)c3F)C=C4)C2C1
- Properties:
- ChEMBL ID: CHEMBL3735275
- Molecule type: Small molecule
- Molecular weight: 1384.08
- Heavy atoms: 94
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 16
- TPSA: 236.41
- LogP: 7.68
- Rotatable bonds: 10
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histone-lysine N-methyltransferase ASH1L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1
- Properties:
- ChEMBL ID: CHEMBL5085204
- Molecule type: Unknown
- Molecular weight: 593.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.67
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(N)ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL4579646
- Molecule type: Unknown
- Molecular weight: 359.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 56.97
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human SK-UT-1 cells expressing p53 mutant protein by cell Titer-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: SK-UT-1
- Target name: SK-UT-1
- 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: 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: COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL3288451
- Molecule type: Small molecule
- Molecular weight: 761.16
- Heavy atoms: 52
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 104.67
- LogP: 5.72
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of soybean LOX1 assessed as reduction in linoleic acid oxidation measured every 10 s for 10 mins by spectrophotometry analysis
- Assay organism: Glycine max
- Target name: Seed linoleate 13S-lipoxygenase-1
- Target type: SINGLE PROTEIN
- Target organism: Glycine max

## Reference Molecule A
- Canonical SMILES: O=C(OC1C2CC3CC(C2)CC1C3)c1cc(N(O)C2CCCO2)on1
- Properties:
- ChEMBL ID: CHEMBL3747483
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.03
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: O=C(OC12CC3CC(CC(C3)C1)C2)c1cc(N(O)C2CCCO2)on1
- Properties:
- ChEMBL ID: CHEMBL3745877
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.03
- LogP: 3.13
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: cAMP-dependent protein kinase catalytic subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## 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 % residual kinase activity; relation =; value 89; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0