jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for ability to relax potassium-contracted rabbit aorta smooth muscle
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Aorta
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)C1c1ccc([N+](=O)[O-])cc1Cl
- Properties:
- ChEMBL ID: CHEMBL172829
- Molecule type: Small molecule
- Molecular weight: 380.78
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.26
- LogP: 3.67
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 185; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)C1c1cccc([N+](=O)[O-])c1Cl
- Properties:
- ChEMBL ID: CHEMBL177144
- Molecule type: Small molecule
- Molecular weight: 380.78
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.26
- LogP: 3.67
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at 5HT3 receptor in Sprague-Dawley rat assessed as inhibition of 1-phenylbiguanide-induced bradycardia at 10 ug/kg, iv administered 5 mins before 1-phenylbiguanide challenge measured after 5 to 30 mins post-treatment by von Bezold-Jarisch reflex test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NNC(=O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL570103
- Molecule type: Small molecule
- Molecular weight: 342.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.9
- LogP: 0.74
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## 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: Fc1ccc2c(c1)nc(N1CCN(Cc3c[nH]cn3)CC1)c1cccn12
- Properties:
- ChEMBL ID: CHEMBL566522
- Molecule type: Small molecule
- Molecular weight: 350.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.46
- LogP: 2.67
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.62

## 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: Antagonist activity at histamine H2 receptor in guinea pig atrium assessed as changes in rate of spontaneous beat at upto 3 uM
- Assay organism: Cavia porcellus
- Assay tissue: Cardiac atrium
- Target name: Histamine H2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccc(-c2ccc(CN3CCCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL457006
- Molecule type: Small molecule
- Molecular weight: 308.47
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.81

## 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(C)CN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL457004
- Molecule type: Small molecule
- Molecular weight: 376.59
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of p300 (unknown origin) using H3 peptide and acetyl-coA as substrate by fluorometric assay
- Assay organism: Homo sapiens
- Target name: Histone acetyltransferase p300
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=NN(c2ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)Nc3cc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCCN(C)C)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n5)n4)n(C)c3)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL4205687
- Molecule type: Unknown
- Molecular weight: 1884.01
- Heavy atoms: 137
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 24
- TPSA: 543.53
- LogP: 6.67
- Rotatable bonds: 45
- Ring count: 12
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CC1=NN(c2ccc(C(=O)NCCC(=O)NCCC(=O)Nc3cc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCCN(C)C)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n5)n4)n(C)c3)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL4217912
- Molecule type: Unknown
- Molecular weight: 1735.85
- Heavy atoms: 127
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 20
- TPSA: 506.61
- LogP: 7.38
- Rotatable bonds: 35
- Ring count: 12
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at 5-HT2A receptor in beagle dog femoral arteries tissue after 1 hr
- Assay organism: Canis lupus familiaris
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL3286556
- Molecule type: Small molecule
- Molecular weight: 282.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 2.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.91

## 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: CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2
- Properties:
- ChEMBL ID: CHEMBL3286557
- Molecule type: Small molecule
- Molecular weight: 304.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 2.35
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RAF in human WM3629 cells assessed as ERK phosphorylation at Thr202/Tyr204 residue incubated for 6 hrs by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: WM3629
- Target name: RAF proto-oncogene serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL5206031
- Molecular weight: 832.88
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 156.96
- LogP: 4.3
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.28

## 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 IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Cc1ncc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1
- Properties:
- ChEMBL ID: CHEMBL5204719
- Molecular weight: 833.87
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 169.85
- LogP: 3.7
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to His-tagged LgBiT (unknown origin) incubated for 30 mins by Nano-Glo luciferase based luminescence analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5613688
- Molecular weight: 1320.61
- Heavy atoms: 94
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 17
- TPSA: 524.51
- LogP: -2.9
- Rotatable bonds: 44
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5612811
- Molecular weight: 1376.63
- Heavy atoms: 98
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 17
- TPSA: 596.27
- LogP: -4.63
- Rotatable bonds: 44
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-HSV-1 activity tested in Vero cells
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c1OP(=O)(OCCOCn1cnc3c(O)nc(N)nc31)OC2
- Properties:
- ChEMBL ID: CHEMBL95532
- Molecule type: Small molecule
- Molecular weight: 407.32
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 143.84
- LogP: 2.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: Cc1cccc2c1OP(=O)(OCC(CO)CCn1cnc3c(O)nc(N)nc31)OC2
- Properties:
- ChEMBL ID: CHEMBL316665
- Molecule type: Small molecule
- Molecular weight: 435.38
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 154.84
- LogP: 2.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of 6,8-difluoro-4-methylumbelliferyl phosphate binding to human recombinant TNAP expressed in mouse Multiple myeloma cells at 10 uM preincubated for 15 mins followed by DiFMUP addition and measured after 30 mins by spectrofluorimeter
- Assay organism: Homo sapiens
- Assay cell type: Multiple myeloma cell
- Target name: Alkaline phosphatase, tissue-nonspecific isozyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)c1ccc2[nH]cc(CCN(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL5416642
- Molecular weight: 324.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.56
- LogP: 3.16
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## 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: CN(C)CCc1c[nH]c2ccc(P(=O)(O)O)cc12
- Properties:
- ChEMBL ID: CHEMBL5399853
- Molecular weight: 268.25
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 76.56
- LogP: 1.07
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b expressing wild type NS3-NS5B infected in HuH7 luc/neo cells assessed as inhibition of RNA replication after 3 days by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(NC(=O)OC(C)(C)C)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3120467
- Molecule type: Small molecule
- Molecular weight: 652.64
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 196.51
- LogP: 2.75
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(N)[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3120468
- Molecule type: Small molecule
- Molecular weight: 552.52
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 184.2
- LogP: 1.18
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Tyrosine-protein kinase HCK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)Nc2cc(-c3ccccc3)[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL167454
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.01
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## 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: COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cn1
- Properties:
- ChEMBL ID: CHEMBL2180408
- Preferred name: JNJ-42396302
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 353.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 64.78
- LogP: 2.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW480 cells after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)CC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL589344
- Molecule type: Small molecule
- Molecular weight: 540.83
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 8.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: CCOC(=O)C[C@H]1O[C@@H]2[C@@H]3[C@H]4CC[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]31CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL590650
- Molecule type: Small molecule
- Molecular weight: 570.86
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 8.13
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Average Binding Constant for PRKAA1; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: 5'-AMP-activated protein kinase catalytic subunit alpha-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL101253
- Preferred name: VATALANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 346.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 5.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sodium- and chloride-dependent creatine transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
- Properties:
- ChEMBL ID: CHEMBL56296
- Molecule type: Small molecule
- Molecular weight: 430.42
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 7.12
- LogP: 1.89
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)c1cccc(O)c1O.[I-]
- Properties:
- ChEMBL ID: CHEMBL57283
- Molecule type: Small molecule
- Molecular weight: 295.12
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: -1.7
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiamnesic activity against Entamoeba histolytica HM-1:IMSS trophozoites after 72 hrs by microdilution method
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: Cc1ccc2cc(/C=C/C(=O)c3ccccn3)c(Cl)nc2c1
- Properties:
- ChEMBL ID: CHEMBL1782108
- Molecule type: Small molecule
- Molecular weight: 308.77
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.85
- LogP: 4.49
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1783991
- Molecule type: Small molecule
- Molecular weight: 328.2
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.96
- LogP: 5.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.3