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: Antiviral activity against HIV-1 KP-5mvcR infected in human TZM-bl cells assessed as inhibition of viral entry by measuring reduction in RLU by single round assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: TZM-bl
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## 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](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1)C(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5179745
- Molecular weight: 4061.04
- Heavy atoms: 285
- Hydrogen bond donors: 58
- Hydrogen bond acceptors: 56
- TPSA: 1670.44
- LogP: -12.52
- Rotatable bonds: 142
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## 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 IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of mitochondrial uncoupling in rat L6 cells assessed as increase in oxygen consumption rate incubated for 90 mins by Seahorse XF analyzer based assay
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Oc1nc2nonc2nc1Nc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4648304
- Molecule type: Unknown
- Molecular weight: 279.26
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.96
- LogP: 2.62
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20400; units nM; pChEMBL 4.69

## Query Molecule B
- Canonical SMILES: CCCCOc1cccc(Nc2nc3nonc3nc2O)c1
- Properties:
- ChEMBL ID: CHEMBL4640225
- Molecule type: Unknown
- Molecular weight: 301.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.19
- LogP: 2.64
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase
- Assay organism: Plasmodium falciparum 3D7
- Target name: Adenosylhomocysteinase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum 3D7

## Reference Molecule A
- Canonical SMILES: Nc1nc(F)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL129469
- Molecule type: Small molecule
- Molecular weight: 269.24
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -1.42
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL129014
- Preferred name: NORARISTEROMYCIN
- Molecule type: Small molecule
- Molecular weight: 251.25
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -1.56
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity against HIV-2 in CEM cells (in vitro)
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3350117
- Molecule type: Small molecule
- Molecular weight: 533.4
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.95
- LogP: 2.67
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.28

## 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: COC(=O)C(NP(=O)(OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccccc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL300889
- Molecule type: Small molecule
- Molecular weight: 493.45
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 137.95
- LogP: 2.29
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration of peptide resulting in 50% inhibition of C5a (100 nM) causing the release of MPO from polymorphonuclear leukocytes
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3350737
- Molecule type: Protein
- Molecular weight: 913.13
- Heavy atoms: 66
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 283.3
- LogP: 2.69
- Rotatable bonds: 24
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: NC(N)=NCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCNC1=O
- Properties:
- ChEMBL ID: CHEMBL435580
- Molecule type: Protein
- Molecular weight: 840.04
- Heavy atoms: 61
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 272.02
- LogP: 0.75
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Pantetheinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1cncnc1
- Properties:
- ChEMBL ID: CHEMBL5077966
- Molecule type: Unknown
- Molecular weight: 368.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.13
- LogP: 2.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27.9; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)C1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
- Properties:
- ChEMBL ID: CHEMBL5087573
- Molecule type: Unknown
- Molecular weight: 402.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 118.04
- LogP: 1.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.69
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Catechol O-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NCCc1cc(O)c(O)cc1N
- Properties:
- ChEMBL ID: CHEMBL131384
- Molecule type: Small molecule
- Molecular weight: 168.2
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 92.5
- LogP: 0.18
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.29

## 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
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: COc1ccc(C=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL275563
- Preferred name: ISOVANILLIN
- Molecule type: Small molecule
- Molecular weight: 152.15
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 1.21
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A W198G mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
- Assay organism: Bacteroides thetaiotaomicron
- Target name: Beta-mannosidase
- Target type: SINGLE PROTEIN
- Target organism: Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)

## Reference Molecule A
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21
- Properties:
- ChEMBL ID: CHEMBL1213399
- Molecule type: Small molecule
- Molecular weight: 305.33
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.77
- LogP: -0.2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 58470; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21
- Properties:
- ChEMBL ID: CHEMBL1213398
- Molecule type: Small molecule
- Molecular weight: 304.35
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 98.74
- LogP: -0.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in wild type C57BL/6 mouse assessed as change in kidney size at 5 mg/kg, sc administered once daily starting from postnatal day 6 to 12 days
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCN1CCN(CCCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5208751
- Molecular weight: 601.8
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.13
- LogP: 6.49
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.24

## 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: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL344159
- Preferred name: TOLVAPTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 448.95
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 5.68
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of DPP4 assessed as rate of substrate cleavage using Gly-Pro-AMC substrate by spectrofluorometry
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN2CCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL1783782
- Molecule type: Small molecule
- Molecular weight: 378.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.73
- LogP: 4.88
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.52

## 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: COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL1783783
- Molecule type: Small molecule
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.73
- LogP: 5.27
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of P-gp in human MES-SA/Dx5 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring compound concentration required for reduction of doxorubicin IC50 by half after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)CC[C@H](NC(=O)COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3883785
- Molecule type: Small molecule
- Molecular weight: 489.39
- Heavy atoms: 35
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 224.06
- LogP: 1.1
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: O=C(O)CC[C@H](NCCOc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3885228
- Molecule type: Small molecule
- Molecular weight: 475.41
- Heavy atoms: 34
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 206.99
- LogP: 1.57
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of OATP1B1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Solute carrier organic anion transporter family member 1B1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)nnn1C)C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5092698
- Molecule type: Unknown
- Molecular weight: 457.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 119.67
- LogP: 3.41
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9200; units nM; pChEMBL 5.04

## Query Molecule B
- Canonical SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4297270
- Preferred name: BMS-986020
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 482.54
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.66
- LogP: 6.74
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Vesicular stomatitis virus infected in human HEL cells assessed as inhibition of viral plaque formation at 250 uM
- Assay organism: Vesicular stomatitis virus
- Assay cell type: HEL
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(OCC)[C@@H]1C[C@@H](n2cc(-c3ccccc3)nn2)ON1C
- Properties:
- ChEMBL ID: CHEMBL1927269
- Molecule type: Small molecule
- Molecular weight: 366.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 78.71
- LogP: 3.3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## 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: CCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(Cn3cnc4c(N)ncnc43)nn2)ON1C
- Properties:
- ChEMBL ID: CHEMBL1927381
- Molecule type: Small molecule
- Molecular weight: 437.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 148.33
- LogP: 1.41
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Angiotensin II receptor antagonist activity was determined by 50% inhibition of specific binding of [3H]angiotensin II (2 nM) to rat adrenal cortical microsomes
- Assay organism: Rattus norvegicus
- Target name: Angiotensin II receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCc1nc(C(F)(F)C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL170944
- Molecule type: Small molecule
- Molecular weight: 492.45
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.51
- LogP: 4.88
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: CCCc1nc(C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL171524
- Molecule type: Small molecule
- Molecular weight: 442.45
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.51
- LogP: 4.24
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.19