jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in C57BL/6 mouse assessed as inhibition of LPS-induced inflammatory cell infiltration at 10 to 20 mg/kg, ip pretreated for 30 mins followed by LPS addition measured after 6 hrs by hematoxylin and eosin staining based microscopic analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cn1c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4438421
- Molecule type: Unknown
- Molecular weight: 327.45
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.07
- LogP: 4.31
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.7

## 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: Cn1c(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4455168
- Molecule type: Unknown
- Molecular weight: 339.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 39.07
- LogP: 4.03
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity of compound against microtubule polymerization in a tubulin assembly assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H]2NC(=O)/C=C/CC([C@H](C)C3OC3c3ccccc3)OC(=O)[C@@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL123698
- Molecule type: Small molecule
- Molecular weight: 641.16
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 132.56
- LogP: 4.49
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL441018
- Preferred name: CRYPTOPHYCIN A
- Molecule type: Small molecule
- Molecular weight: 655.19
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 132.56
- LogP: 4.73
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human SKOV3 cells after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(CN2C(=O)NC3(CC4CCC(C3)N4Cc3cccc(F)c3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL577483
- Molecule type: Small molecule
- Molecular weight: 471.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.79
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.68

## 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: CS(=O)(=O)c1ccc(CN2C(=O)NC3(CC4CCC(C3)N4Cc3ccc(F)c(F)c3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL578338
- Molecule type: Small molecule
- Molecular weight: 489.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 86.79
- LogP: 2.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of L type calcium channel alpha-1c/alpha-2-delta-1/beta-1b expressed in HEK293 cells in presence of -100 mV holding potential by whole-cell patch clamp method
- Assay cell type: HEK293
- Target name: Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL597788
- Molecule type: Small molecule
- Molecular weight: 528.62
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 7.16
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CN1CCC(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL598812
- Molecule type: Small molecule
- Molecular weight: 481.68
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 5.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against RSV Long with F1 protein K349R mutation in Hep2 cells
- Assay organism: Respiratory syncytial virus
- Assay cell type: HEp-2
- Target name: Respiratory syncytial virus
- Target type: ORGANISM
- Target organism: Respiratory syncytial virus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c(=O)c3ccccc32)nc2cc(CN)ccc21
- Properties:
- ChEMBL ID: CHEMBL237329
- Molecule type: Small molecule
- Molecular weight: 523.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 121.98
- LogP: 2.02
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CC(C)CCn1c(CN2C(=O)N(C3CC3)S(=O)(=O)c3ccccc32)nc2cc(CN)ccc21
- Properties:
- ChEMBL ID: CHEMBL238404
- Molecule type: Small molecule
- Molecular weight: 467.6
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.53
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in albino CD-1 mouse assessed as loss of righting reflex at >/= 2.68 mmol/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)Oc2ccc(N3C(=O)C[C@H](N)C3=O)cc2O1.Cl
- Properties:
- ChEMBL ID: CHEMBL3248366
- Molecule type: Small molecule
- Molecular weight: 298.73
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.86
- LogP: 1.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## 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 Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: CC1(C)Oc2ccc(N3C(=O)C[C@@H](N)C3=O)cc2O1.Cl
- Properties:
- ChEMBL ID: CHEMBL3248365
- Molecule type: Small molecule
- Molecular weight: 298.73
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.86
- LogP: 1.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL407256
- Molecule type: Protein
- Molecular weight: 1134.38
- Heavy atoms: 81
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 376.58
- LogP: 0.64
- Rotatable bonds: 32
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.03

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

## Reference Molecule A Other ChEMBL Evidence
- type ED50; comment Not Active
- type ED50; comment Not Active

## Query Molecule B
- Canonical SMILES: O=S(=O)(NCCCCc1c[nH]cn1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL69551
- Molecule type: Small molecule
- Molecular weight: 279.37
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.85
- LogP: 1.71
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE2A (unknown origin)
- Assay organism: Homo sapiens
- Target name: cGMP-dependent 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NC(=O)C4CCC4)C3)ncnn12
- Properties:
- ChEMBL ID: CHEMBL4291912
- Molecule type: Small molecule
- Molecular weight: 524.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.24
- LogP: 4.01
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.16; units nM; pChEMBL 8.5

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1CCN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(C(F)(F)F)cc4)c23)C1
- Properties:
- ChEMBL ID: CHEMBL4284700
- Molecule type: Small molecule
- Molecular weight: 484.49
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.24
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine trypsin by chromogenic assay using Bzl-L-Arg-pNA as chromogenic substrate
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)C(NC(=O)OCc2ccccc2)c2ccc(NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL378396
- Molecule type: Small molecule
- Molecular weight: 728.71
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 173.06
- LogP: 9.15
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.05

## 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: Cc1ccc(OP(=O)(Oc2ccc(C)cc2)C(NC(=O)OCc2ccccc2)c2ccc(NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL209091
- Molecule type: Small molecule
- Molecular weight: 672.6
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 173.06
- LogP: 7.52
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membranes after 120 mins by scintillation counting analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Sigma intracellular receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](O)c2ccccc2CCN1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4205955
- Molecule type: Small molecule
- Molecular weight: 267.37
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.9

## 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 Ki; relation =; value 894; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@H](O)c2ccccc2CCN1CCCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4218465
- Molecule type: Small molecule
- Molecular weight: 323.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
- Assay organism: Homo sapiens
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc([C@H](C)c2c[nH]cn2)c1C.Cl
- Properties:
- ChEMBL ID: CHEMBL2106195
- Preferred name: DEXMEDETOMIDINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 236.75
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 3.6
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 749.03; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL1200517
- Preferred name: DIHYDROERGOTAMINE MESYLATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 679.8
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 172.58
- LogP: 1.59
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
- Target name: Dual specificity protein kinase CLK4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(NC(=O)Nc3cccc(Br)n3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL1983932
- Molecule type: Small molecule
- Molecular weight: 373.21
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.14
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.01; units nM; pChEMBL 8.3; comment active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
- Properties:
- ChEMBL ID: CHEMBL1987948
- Molecule type: Small molecule
- Molecular weight: 420.93
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.66
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK1/JAK3 in human M07E cells assessed as reduction of IL-15 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-15 stimulation for 15 mins by flow cytometry method
- Assay organism: Homo sapiens
- Assay cell type: M07E
- Target name: JAK3/JAK1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
- Properties:
- ChEMBL ID: CHEMBL5270549
- Molecular weight: 353.81
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.93
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## 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 IC50; relation =; value 54; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: CCOC(=O)Oc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
- Properties:
- ChEMBL ID: CHEMBL5279787
- Molecular weight: 427.85
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 128.46
- LogP: 4.25
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity JAK2 JH1 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(Oc2ccc3[nH]c(COCC(=O)O)cc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL5416600
- Molecular weight: 485.48
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 208.43
- LogP: 1.72
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 41100; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: Nc1nc(Oc2ccc(NC(=O)N[C@@H](CC(=O)c3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL5207367
- Molecular weight: 460.45
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 172.32
- LogP: 3.18
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cytochrome P450 2A6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCC#Cc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL360541
- Molecule type: Small molecule
- Molecular weight: 132.17
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 0.39
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## 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: Cc1cscc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL215183
- Molecule type: Small molecule
- Molecular weight: 174.27
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 0
- LogP: 3.72
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1