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: Protac activity at human CDK12/CycK in human MDA-MB-231 cells assessed as degradation of CDK12 measured after 24 hrs by Western blotting assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: CDK12/Cyclin K
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOCCOc1cc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4C(C)C)nc2cc1F
- Properties:
- ChEMBL ID: CHEMBL5074219
- Molecule type: Unknown
- Molecular weight: 528.59
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 124.47
- LogP: 2.91
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.27

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

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

## Query Molecule B
- Canonical SMILES: Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL43452
- Preferred name: POMALIDOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 273.25
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.57
- LogP: -0.33
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human GSK3-beta by fluorescence anisotropy binding assay
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(-c2c(-c3cccnc3)oc3ncnc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL403238
- Molecule type: Small molecule
- Molecular weight: 345.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.93
- LogP: 3.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1628; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NC(=O)c4cccc(F)c4)cc3)c12
- Properties:
- ChEMBL ID: CHEMBL258259
- Molecule type: Small molecule
- Molecular weight: 425.42
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.93
- LogP: 4.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of ferroptosis in human MDA-MB-231 cells assessed as cell viability incubated for 72 hrs in presence of apoptosis inhibitor, Z-VAD-FMK by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5422297
- Molecular weight: 381.79
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5415644
- Molecular weight: 426.24
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against GAG-deficient CHO-745 cells assessed as reduction in cell viability at 10 uM incubated for 48 hrs by resazurin reagent based fluorescence assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO-745
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)cc3)nc(OCCCCBr)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4763309
- Molecule type: Unknown
- Molecular weight: 495.42
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.47
- LogP: 6.39
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.23

## 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: Br.COc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)nc(OCCCCSC(=N)N)n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4791579
- Molecule type: Unknown
- Molecular weight: 631.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 121.8
- LogP: 6.22
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Affinities to Different Adenosine Receptors: Binding affinity and specificalities of the compounds against different subtype of human adenosine receptors (hA1, hA2a, hA2b, and hA3) were characterized with cell member chromatography binding analysis. The compounds at different concentrations were incubate with hA1 membrane (from PerkinElmer) and [3H]-8-Cyclopenthyl-1-,3-dipropylxanthine (DPCPX) for 50 min at 25C, meanwhile 100uL 0.5% PEI solution was added into UNFILTER-96 GF/B filter palate for 60 min at 4C then UNFILTER-96 GF/B filter palate was washed twice with 50ml wash buffer, the membrane mix was transferred into UNFILTER-96 GF/B filter palate, and the filter plate was washed 4 times before incubated at 55C for 10 min. At last, 40 uL ULTIMA GOLD was added into each well, and CPM was read by TopCount.
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2nc(C(=O)NCc3c(F)cccc3F)c(N)nc2-c2ncco2)ccc1=O
- Properties:
- ChEMBL ID: CHEMBL5867976
- Molecular weight: 438.39
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.93
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.4; units nM; pChEMBL 8.85; comment 1256053

## Query Molecule B
- Canonical SMILES: CNc1cccc(CNC(=O)c2nc(-c3ccc(=O)n(C)c3)c(-c3ncco3)nc2N)n1
- Properties:
- ChEMBL ID: CHEMBL5851524
- Molecular weight: 432.44
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 153.85
- LogP: 1.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNK2 D163E mutant in human BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by CellTiter-Glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4637720
- Molecule type: Unknown
- Molecular weight: 459.55
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 85.86
- LogP: 3.7
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21
- Properties:
- ChEMBL ID: CHEMBL4641789
- Molecule type: Unknown
- Molecular weight: 416.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 93.62
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of ENO1 expression in human MDA-MB-231 cells by RNA sequencing assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1Nc2cc(-c3ccc(NS(=O)(=O)c4ccc(F)c(Cl)c4)cc3)ccc2/C1=C/c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5559590
- Molecular weight: 493.95
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 91.06
- LogP: 5.77
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.31

## 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: O=C1Nc2cc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2/C1=C/c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5542728
- Molecular weight: 509.51
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 91.06
- LogP: 5.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]-GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1CC(C)C
- Properties:
- ChEMBL ID: CHEMBL3797951
- Molecule type: Small molecule
- Molecular weight: 424.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.49
- LogP: 4.06
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: CC(F)(F)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3798735
- Molecule type: Small molecule
- Molecular weight: 466.44
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.49
- LogP: 4.69
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 9.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Lactuca sativa longifolia Lams (lettuce) seed germination at 100 ppm after 5 days relative to control
- Assay organism: Lactuca sativa
- Target name: Lactuca sativa
- Target type: ORGANISM
- Target organism: Lactuca sativa

## Reference Molecule A
- Canonical SMILES: CCCCCN(CCCCC)C(=O)c1nc(C)c(C)nc1C(=O)Nc1cc(C)ccc1C
- Properties:
- ChEMBL ID: CHEMBL2287362
- Molecule type: Small molecule
- Molecular weight: 438.62
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.19
- LogP: 5.79
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)c(NC(=O)c2nc(C)c(C)nc2C(=O)OCC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL2287367
- Molecule type: Small molecule
- Molecular weight: 355.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.18
- LogP: 3.78
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Probable nicotinate-nucleotide adenylyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus (strain N315)

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CC(C)C)N1Cc2cc(OC)cc(OC)c2-c2ccccc2S1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL1736699
- Molecule type: Small molecule
- Molecular weight: 433.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.14
- LogP: 3.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.65

## 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 IC50; value 23500; units nM; comment active
- type IC50; value 55600; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3193823
- Molecule type: Small molecule
- Molecular weight: 505.56
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 135.78
- LogP: 4.09
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as stimulation of cAMP production after 5 mins by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cncc(Cl)c1N1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL2441620
- Molecule type: Small molecule
- Molecular weight: 232.11
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 1.8
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## 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: Cc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL2441619
- Molecule type: Small molecule
- Molecular weight: 295.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 2.97
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of ethidium bromide from calf thymus DNA at 30 to 60 uM by spectroscopy
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1C(=O)/C=C/c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3353113
- Molecule type: Small molecule
- Molecular weight: 482.54
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 68.28
- LogP: 6.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.2

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

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

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(/C=C/C(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1)c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL3353121
- Molecule type: Small molecule
- Molecular weight: 513.51
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 111.42
- LogP: 6.16
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as reduction in cell viability after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1096380
- Preferred name: PLINABULIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 336.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 94.4
- LogP: 0.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.8; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(Oc3ccc(F)cc3)c2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4634835
- Molecule type: Unknown
- Molecular weight: 446.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 103.63
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL431733
- Preferred name: NAMODENOSON
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 544.74
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 134.42
- LogP: 1.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5360; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL68738
- Preferred name: N6-CYCLOPENTYLADENOSINE
- Molecule type: Small molecule
- Molecular weight: 335.36
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: -0.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MIAPaCa2 cells
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccccc34)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1933945
- Molecule type: Small molecule
- Molecular weight: 422.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.41
- LogP: 4.94
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41600; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: O=C(N/N=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1933939
- Molecule type: Small molecule
- Molecular weight: 426.91
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.18
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.35