jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA4 by CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1778433
- Molecule type: Small molecule
- Molecular weight: 494.48
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 174.36
- LogP: 2.11
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 47; units nM; pChEMBL 7.33

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A549 cells after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccc3c4c(c(NCCN5CCCC5)cc(c24)C(=O)N1CCCN1CCOCC1)C(=O)N(CCCN1CCOCC1)C3=O
- Properties:
- ChEMBL ID: CHEMBL4103012
- Molecule type: Small molecule
- Molecular weight: 632.76
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 114.97
- LogP: 1.98
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: CN1CCN(CCCNc2cc3c4c(c(NCCCN5CCN(C)CC5)cc5c4c2C(=O)N(CCCN2CCOCC2)C5=O)C(=O)N(CCCN2CCOCC2)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2335138
- Molecule type: Small molecule
- Molecular weight: 831.08
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 136.72
- LogP: 1.58
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NFkappa p50 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Nuclear factor NF-kappa-B p105 subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL269277
- Preferred name: BETULINIC ACID
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 456.71
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 7.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.44

## 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: CC(C)=CCc1c(O)cc2oc3c(cc4c5c(c(O)c(CC=C(C)C)c(O)c53)OC4(C)C)c(=O)c2c1O
- Properties:
- ChEMBL ID: CHEMBL1097723
- Preferred name: ARTONIN G
- Molecule type: Small molecule
- Molecular weight: 502.56
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 120.36
- LogP: 6.57
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase kinase kinase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
- Properties:
- ChEMBL ID: CHEMBL1971943
- Preferred name: BAY-549
- Molecule type: Small molecule
- Molecular weight: 402.79
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.74
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## 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 % Control; relation =; value 92; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4531775
- Preferred name: SR-321
- Molecule type: Unknown
- Molecular weight: 512.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 5.91
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
- Assay organism: Bos taurus
- Target name: Geranylgeranyl transferase type-1 subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cncc1C(OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL41951
- Molecule type: Small molecule
- Molecular weight: 485.45
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 105.98
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: Cn1cncc1C(OCc1ccc(C#N)nc1-c1ccc2ccccc2c1)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL41515
- Molecule type: Small molecule
- Molecular weight: 455.52
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 87.52
- LogP: 5.68
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as inhibition of ABTS radical scavenging activity at 10 uM to 1 mM measured after 10 mins
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Fc1cccc(NNc2nc(NCCOc3ccccc3)nc3[nH]cnc23)c1
- Properties:
- ChEMBL ID: CHEMBL4847429
- Molecule type: Unknown
- Molecular weight: 379.4
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 99.78
- LogP: 3.42
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- 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: Fc1cccc(/N=N/c2nc(NCCOc3ccccc3)nc3[nH]cnc23)c1
- Properties:
- ChEMBL ID: CHEMBL4873306
- Molecule type: Unknown
- Molecular weight: 377.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.44
- LogP: 4.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of biofilm formation in Pseudomonas aeruginosa PW6886 harboring rhlA-E08::ISphoA/hah mutant expressing EGFP at 20 to 340 uM after 48 hrs under shaking condition by confocal laser scanning microscopy
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CCCCCCOCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4091380
- Molecule type: Small molecule
- Molecular weight: 512.59
- Heavy atoms: 35
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 187.76
- LogP: -1.61
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.12

## 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: CCCOCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4076788
- Molecule type: Small molecule
- Molecular weight: 512.59
- Heavy atoms: 35
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 187.76
- LogP: -1.61
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine and pyrimethamine-sensitive Plasmodium falciparum D6
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC(C)(C)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(=O)NN)[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL510410
- Molecule type: Small molecule
- Molecular weight: 594.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 144.64
- LogP: 4.48
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.15

## 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 28.1; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC(C)(C)OO5
- Properties:
- ChEMBL ID: CHEMBL503659
- Molecule type: Small molecule
- Molecular weight: 621.81
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 118.62
- LogP: 6.01
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTOR (unknown origin) assessed as reduction in 4E-BP1 phosphorylation by cell based assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3120215
- Preferred name: OSI-027
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 406.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 131.42
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: Nc1nccn2c1c(-c1cc3cccc(Cl)c3[nH]1)nc2[C@H]1CC[C@H](C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL5661831
- Molecular weight: 409.88
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 109.3
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 72 hrs by resazurin assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1=C[C@@H]2CN(C1)C[C@H](C(=O)OC)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
- Properties:
- ChEMBL ID: CHEMBL2407564
- Molecule type: Small molecule
- Molecular weight: 865.04
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 160.17
- LogP: 4.59
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCC1=C[C@@H]2CN(/C=C(/C(=O)OC)Cc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL2407572
- Molecule type: Small molecule
- Molecular weight: 863.02
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 160.17
- LogP: 4.85
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Tau tubulin kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5204869
- Molecular weight: 336.78
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 5.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## 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

## Query Molecule B
- Canonical SMILES: CC[C@](C)(O)C#Cc1cc2c(ccn2-c2cc(OC)nc(N)n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5280210
- Molecular weight: 337.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.08
- LogP: 1.92
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Reovirus 1 infected in African green monkey Vero cells assessed as inhibition of viral-induced cytopathic effect measured after 3 to 6 days post infection by microscopic analysis
- Assay organism: Mammalian orthoreovirus 1
- Assay cell type: Vero
- Target name: Mammalian orthoreovirus 1
- Target type: ORGANISM
- Target organism: Mammalian orthoreovirus 1

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL36
- Preferred name: PYRIMETHAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 248.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.86

## 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 EC50; relation =; value 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL7130
- Molecule type: Small molecule
- Molecular weight: 251.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against Saccharomyces cerevisiae rad14
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: COC(=O)C(NC(=O)c1ccccc1)c1ccc(OC)c(Br)c1
- Properties:
- ChEMBL ID: CHEMBL373595
- Molecule type: Small molecule
- Molecular weight: 378.22
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.81

## 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: COC(=O)C(NC(=O)c1ccccc1)c1ccc(OC)c(I)c1
- Properties:
- ChEMBL ID: CHEMBL221871
- Molecule type: Small molecule
- Molecular weight: 425.22
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 Clade A/E (ID12) infected in human PBMC assessed as reduction in p24 antigen production
- 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: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3358175
- Molecule type: Small molecule
- Molecular weight: 467.98
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.92
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.1; units nM; pChEMBL 8.39

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3358176
- Molecule type: Small molecule
- Molecular weight: 467.98
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.92
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medulla.
- Assay tissue: Kidney
- Target name: Vasopressin V2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL2112654
- Molecule type: Protein
- Molecular weight: 716.88
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 176.91
- LogP: 1.46
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19000; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: CCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL405289
- Molecule type: Protein
- Molecular weight: 755.92
- Heavy atoms: 55
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 192.7
- LogP: 2.09
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.77