jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Potentiation of conatumumab-induced XIAP degradation in human LOX cells xenografted in mouse at 100 mg/kg, po after 8 hrs by Western blotting analysis
- Assay organism: Mus musculus
- Assay cell type: LOX
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC12CCOCC2.Cl
- Properties:
- ChEMBL ID: CHEMBL2431755
- Molecule type: Small molecule
- Molecular weight: 625.13
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 132.41
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

## 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: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2431768
- Preferred name: LCL-161
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 500.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.4
- LogP: 3.85
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Biodistribution in BALB/c mouse liver allografted with mouse Colon 26 cells at 10 umol/kg, iv measured at 24 hrs by spectrofluorometric analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Assay cell type: Colon 26
- Target name: Liver
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(O)/C5=C\C=N\OCC)c(C)c4CCC(=O)NC(Cc1ccc([10B](O)O)cc1)C(=O)[O-])C(CCC(=O)NC(Cc1ccc([10B](O)O)cc1)C(=O)[O-])=C3C.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3120957
- Molecule type: Unknown
- Molecular weight: 1062.09
- Heavy atoms: 77
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 318.56
- LogP: -5.15
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.02

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

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

## Query Molecule B
- Canonical SMILES: C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(O)/C5=C\C=N\OCCCNC(=O)/C=C/c1ccc([10B](O)O)cc1)c(C)c4CCC(=O)N(CC(=O)[O-])CC(=O)[O-])C(CCC(=O)N(CC(=O)[O-])CC(=O)[O-])=C3C.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3120958
- Molecule type: Unknown
- Molecular weight: 1158.05
- Heavy atoms: 82
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 369.88
- LogP: -13.92
- Rotatable bonds: 24
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
- Assay organism: Saccharomyces cerevisiae
- Target name: NAD-dependent protein deacetylase HST2
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@H](CCCCNC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL500219
- Molecule type: Protein
- Molecular weight: 1200.37
- Heavy atoms: 84
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 19
- TPSA: 598.14
- LogP: -8.97
- Rotatable bonds: 42
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL500768
- Molecule type: Small molecule
- Molecular weight: 1253.35
- Heavy atoms: 87
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 19
- TPSA: 572.12
- LogP: -7.96
- Rotatable bonds: 42
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of His6-tagged MCL1 (unknown origin) incubated for 0.5 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3769721
- Molecule type: Small molecule
- Molecular weight: 659.61
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.59
- LogP: 8.34
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.1; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4082389
- Molecule type: Small molecule
- Molecular weight: 619.55
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 109.24
- LogP: 8.07
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Small conductance calcium-activated potassium channel protein 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(c1)CCCC2Nc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL457744
- Molecule type: Small molecule
- Molecular weight: 297.79
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.71
- LogP: 4.71
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## 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 Kd; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)CCC2Nc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL458756
- Molecule type: Small molecule
- Molecular weight: 249.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.71
- LogP: 3.66
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO membranes after 1 hr by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL559612
- Preferred name: CP-55940
- Molecule type: Small molecule
- Molecular weight: 376.58
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.66
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
- Properties:
- ChEMBL ID: CHEMBL188
- Preferred name: WIN-552122
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.7
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV1 harboring reverse transcriptase E138K mutant infected in human CEM cells assessed as inhibition of virus-induced cytopathicity after 4 days
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CCRF-CEM
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)CCCC(=O)N(C)C)c1=O
- Properties:
- ChEMBL ID: CHEMBL1831122
- Molecule type: Small molecule
- Molecular weight: 731.03
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 178.46
- LogP: 3.43
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)C2CC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL1831118
- Molecule type: Small molecule
- Molecular weight: 657.94
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 158.15
- LogP: 3.58
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.34

## 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: Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(C2=NCC(=O)Nc3cc4c(cc32)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3410884
- Molecule type: Small molecule
- Molecular weight: 370.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.61
- LogP: 2.23
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)C(c1cc(OC)c(OC)c(OC)c1)=NCC(=O)N2C
- Properties:
- ChEMBL ID: CHEMBL3410886
- Molecule type: Small molecule
- Molecular weight: 370.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.59
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Type-I positive allosteric modulation of desensitized human alpha7 nAChR expressed in xenopus laevis oocytes assessed as reduction in channel reactivation at 10 uM preincubated for 2 mins followed by co-application with acetylcholine for 20 sec by two-electrode voltage clamp recording method
- Assay organism: Homo sapiens
- Assay cell type: Oocyte
- Target name: Neuronal acetylcholine receptor subunit alpha-7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Cl)c1NC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N
- Properties:
- ChEMBL ID: CHEMBL5569159
- Molecular weight: 411.29
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 80.04
- LogP: 5.48
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## 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: Cc1cc(-c2cnc(N)c(C(=O)Nc3c(C)cccc3Cl)c2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4531337
- Molecule type: Unknown
- Molecular weight: 369.83
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 4.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LSD1 in human MV4-11 cells assessed as increase in H3K4me2 level at 0.2 to 2.5 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5202637
- Molecular weight: 554.74
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.78
- LogP: 5.66
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.21

## 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: COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5178765
- Molecular weight: 528.7
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.78
- LogP: 5.24
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Stimulation of mitogenesis in Dopamine receptor D3 transfected CHO p-5 cells
- Assay cell type: CHO
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc(Br)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL29182
- Molecule type: Small molecule
- Molecular weight: 496.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 68; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: COc1c(C(=O)NCCN2CCN(c3ccccc3Cl)CC2)cc(Br)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL30206
- Molecule type: Small molecule
- Molecular weight: 502.84
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.82
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger NCIM 1196 up to 200 ug/mL by standard agar plate method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL595368
- Molecule type: Small molecule
- Molecular weight: 461.55
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 106.76
- LogP: 3.06
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.45

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL594647
- Molecule type: Small molecule
- Molecular weight: 483.58
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 98.92
- LogP: 5.04
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)Nc2cnn(-c3ccccc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5430803
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.04
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.8

## 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 Ki; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2c(s1)Cc1ccccc1-2)C12CC3CC(CC1C3)C2
- Properties:
- ChEMBL ID: CHEMBL5413760
- Molecular weight: 336.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 4.48
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in human PBMC assessed as inhibition of IL-17 production after 48 hrs by Sandwich ELISA
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL62136
- Preferred name: T091317
- Molecule type: Small molecule
- Molecular weight: 481.34
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3094367
- Molecule type: Small molecule
- Molecular weight: 506.35
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.4
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to DLK (unknown origin) assessed as dissociation constant
- Assay organism: Homo sapiens
- Target name: Protein delta homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL607707
- Preferred name: PELITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.28
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL180022
- Preferred name: NERATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 557.05
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.4
- LogP: 5.93
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.43