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: Inhibition of beta amyloid (1 to 40) fibril formation by thioflavin T staining-based binding assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL28626
- Preferred name: MORIN
- Molecule type: Small molecule
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL583912
- Preferred name: (-)-EPICATECHIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiaggregating activity in Homo sapiens (human) platelet rich plasma assessed as inhibition of arachidonic acid-induced platelet aggregation at 0.12 uM incubated for 4 min prior to arachidonic acid-induction measured for 5.5 min by turbidometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cl.O=C(C1CCCN(Cc2ccc(F)cc2)C1)N1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL2263090
- Molecule type: Small molecule
- Molecular weight: 452.4
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.69

## 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: Br.O=C(C1CCCN(Cc2ccc(CN3CCCC(C(=O)N4CCN(c5ccccc5Cl)CC4)C3)cc2)C1)N1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL2263097
- Molecule type: Small molecule
- Molecular weight: 798.7
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 53.58
- LogP: 6.69
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human insulin receptor beta expressed in human HepG2 cells assessed as increase in tyrosine phosphorylation level at 10 uM after 90 mins by SDS-PAGE
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Insulin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(Cc2ccc(-c3ccc(O)c(O)c3)cc2)c(-c2ccc(O)cc2)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL521821
- Molecule type: Small molecule
- Molecular weight: 452.46
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 5.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.27

## 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=C(O)c1ccc(-c2ccc(Cc3c(-c4ccc(O)cc4)oc4cc(O)ccc4c3=O)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL495142
- Molecule type: Small molecule
- Molecular weight: 480.47
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 128.2
- LogP: 5.53
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of procaspase 2 after 24 hrs
- Target name: Caspase-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL23194
- Preferred name: SPERMINE
- Molecule type: Small molecule
- Max clinical phase: 0.5
- Molecular weight: 202.35
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 76.1
- LogP: -0.36
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.35

## 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: CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL34833
- Molecule type: Small molecule
- Molecular weight: 339.99
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.88
- LogP: 3.46
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of autophosphorylation of EGFR in human A431 cells at 10 times of IC50 incubated for 1 hr followed by EGF addition and measured after 15 mins by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
- Properties:
- ChEMBL ID: CHEMBL4750196
- Molecule type: Unknown
- Molecular weight: 598.99
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 131.75
- LogP: 5.57
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.14

## 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: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL31965
- Preferred name: CANERTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania amazonensis MHOM/BR/77/LTB0016 amastigotes infected in mouse J774A.1 cells assessed as reduction in transformation of rescued amastigotes to promastiogtes after 24 hrs by Alamarblue assay
- Assay organism: Leishmania amazonensis
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: O=C1C=Cc2cccc3ccc(N4CCN(Cc5ccccc5)CC4)c1c23
- Properties:
- ChEMBL ID: CHEMBL4164101
- Molecule type: Small molecule
- Molecular weight: 354.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: O=C1C=C(N2CCN(Cc3ccccc3)CC2)c2cccc3cccc1c23
- Properties:
- ChEMBL ID: CHEMBL4166642
- Molecule type: Small molecule
- Molecular weight: 354.45
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 4.19
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using TACS-Sapphire as substrate measured after 30 mins by colorimetric assay
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase tankyrase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1SCCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL4059827
- Molecule type: Small molecule
- Molecular weight: 326.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.82
- LogP: 2.89
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33.88; units nM; pChEMBL 7.47
- type IC50; relation =; value 34; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1956162
- Molecule type: Small molecule
- Molecular weight: 411.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.37
- LogP: 4.02
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: Intestine
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OCC[18F])cc2C)c1=O
- Properties:
- ChEMBL ID: CHEMBL2165206
- Molecule type: Small molecule
- Molecular weight: 408.89
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.38
- LogP: 4.2
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## 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: CCN(Cc1ccncc1)C(=O)Cn1c(=O)n([11CH3])c2cnc(-c3ccccc3)nc21
- Properties:
- ChEMBL ID: CHEMBL2206285
- Molecule type: Small molecule
- Molecular weight: 401.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 85.91
- LogP: 2.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human TALDO1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Transaldolase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 358.62; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MDH (unknown origin) using oxaloacetic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 1.5 min in the presence of NADH and 0.01% Triton-X 100 by absorbance based plate reader analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)SCn1cnc2cnn(C)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5436474
- Molecular weight: 238.32
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.71
- LogP: 1.23
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1ccccc1-c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL5407297
- Molecular weight: 211.22
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.8
- LogP: 2.33
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Loss of swimming reflex in Xenopus laevis tadpole at 10 uM
- Assay organism: Xenopus laevis
- Assay tissue: Tadpole
- Target name: Xenopus laevis
- Target type: ORGANISM
- Target organism: Xenopus laevis

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL85799
- Preferred name: ETIOCHOLANOLONE
- Molecule type: Small molecule
- Molecular weight: 290.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.96
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.73

## 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: C[C@]12CC[C@@H]3C[C@@H](CCO)CC[C@H]3[C@@H]1CCC2=O
- Properties:
- ChEMBL ID: CHEMBL376997
- Molecule type: Small molecule
- Molecular weight: 250.38
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.18
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc(OC)cc2)(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5191621
- Molecular weight: 428.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.78
- LogP: 2.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5194845
- Molecular weight: 259.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 57.61
- LogP: 1.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of relaxation activity of phenylephrine-induced Sprague-Dawley rat aortic ring contraction
- Assay organism: Rattus norvegicus
- Assay tissue: Aorta
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL599792
- Molecule type: Small molecule
- Molecular weight: 447.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.9
- LogP: 3.95
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
- Properties:
- ChEMBL ID: CHEMBL38380
- Preferred name: FASUDIL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 291.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 1.22
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MERS 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
- Assay organism: Middle East respiratory syndrome-related coronavirus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL5402990
- Molecular weight: 524.66
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 143.14
- LogP: 1.53
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL5438782
- Molecular weight: 452.55
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.91
- LogP: 0.74
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 10.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)N=CN1CCc3c([nH]c4ccccc34)C3=NCC[C@@]321
- Properties:
- ChEMBL ID: CHEMBL3353130
- Molecule type: Small molecule
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.98
- LogP: 3.8
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: C[C@H]1c2nc(N)[nH]c2[C@]2(O)C[C@H]1c1c(-c3cnc(-c4c[nH]c5cc(Br)ccc45)c(=O)[nH]3)c[nH]c1C2=O
- Properties:
- ChEMBL ID: CHEMBL3353128
- Molecule type: Small molecule
- Molecular weight: 546.39
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 169.33
- LogP: 3.66
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.04