jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of Escherichia coli at 200 ug/ml by cup-plate method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C(=Cc2c(-c3ccccc3)n(CC(=O)c3ccc(Cl)cc3)c3ccccc23)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL2238067
- Molecule type: Small molecule
- Molecular weight: 483.91
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 97.27
- LogP: 4.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C(=Cc2c(-c3ccccc3)n(CC(=O)c3ccc(Br)cc3)c3ccccc23)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL2238068
- Molecule type: Small molecule
- Molecular weight: 528.36
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 97.27
- LogP: 4.7
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells assessed as Me3RCC1 level at 2 uM pre-incubated for 10 mins before RCC1 substrate addition and measured after 15 mins by Western blot analysis relative to control
- Assay organism: Homo sapiens
- Target name: N-terminal Xaa-Pro-Lys N-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4787034
- Molecule type: Unknown
- Molecular weight: 1313.59
- Heavy atoms: 93
- Hydrogen bond donors: 28
- Hydrogen bond acceptors: 17
- TPSA: 684.75
- LogP: -7.49
- Rotatable bonds: 45
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4757419
- Molecule type: Unknown
- Molecular weight: 532.65
- Heavy atoms: 38
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 229.75
- LogP: -1.23
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Orexin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(=O)NCCN(C(=O)C(F)(F)F)c2cccc(NS(=O)(=O)c3cc(C(=O)N(C)C)c4ccc(C(=O)N(C)C)ccc3-4)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5437937
- Molecular weight: 697.74
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 136.2
- LogP: 4.63
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(C(=O)C(F)(F)F)cc(S(=O)(=O)Nc3cccc(NCCNC(=O)c4cccc(C)c4)c3)c-2cc1
- Properties:
- ChEMBL ID: CHEMBL5440627
- Molecular weight: 569.61
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.37
- LogP: 5.8
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at BRD4/VHL E3 ligase in human MDA-MB-231 cells assessed as decrease in BRD4 expression at 1 uM incubated for 16 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(CC(=O)NCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5287758
- Molecular weight: 840.36
- Heavy atoms: 59
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 188.5
- LogP: 3.32
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.17

## 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: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCOCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5269417
- Molecular weight: 801.28
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 203.28
- LogP: 2.92
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against Trypanosoma brucei rhodesiense Wellcome CT infected in ICR/HA mouse assessed as curated mouse at 424 mg/kg, sc treated within 2 hrs of parasite infection measured up to 30 days
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3229245
- Molecule type: Small molecule
- Molecular weight: 456.88
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 3.2
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.4

## 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: [I-].c1ccc(CC(c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3229254
- Molecule type: Small molecule
- Molecular weight: 570.45
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 3.97
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against promastigote form of Leishmania donovani overexpressing wild-type CPSF3
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)Nc2ccc3c(c2)B(O)OC3)nnn1-c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4874673
- Molecule type: Unknown
- Molecular weight: 335.13
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.16
- LogP: 0.44
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 508; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21
- Properties:
- ChEMBL ID: CHEMBL2347704
- Preferred name: ACOZIBOROLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 367.11
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 3.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against human platelet aggregation in the presence of Adenosine diphosphate
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2sn1CCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL296312
- Molecule type: Small molecule
- Molecular weight: 256.33
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.89
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: COc1cc2sn(CCCCN3CC4CCC(CC4)C3)c(=O)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL296101
- Molecule type: Small molecule
- Molecular weight: 390.55
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.7
- LogP: 3.98
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mushroom Tyrosinase using L-DOPA as substrate assessed as inhibition constant by Michaelis-Menten analysis
- Assay organism: Agaricus bisporus
- Target name: Mushroom tyrosinase
- Target type: PROTEIN FAMILY
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: O=c1ccccn1O
- Properties:
- ChEMBL ID: CHEMBL81398
- Molecule type: Small molecule
- Molecular weight: 111.1
- Heavy atoms: 8
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 0.09
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: On1ccccc1=S
- Properties:
- ChEMBL ID: CHEMBL1650619
- Molecule type: Small molecule
- Molecular weight: 127.17
- Heavy atoms: 8
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 25.16
- LogP: 1.45
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of microtubule depolymerization in human HeLa cells at 5 uM after 24 hrs by DAPI staining
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1C(c2nc3ccc(OC)cc3[nH]2)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
- Properties:
- ChEMBL ID: CHEMBL3334928
- Molecule type: Small molecule
- Molecular weight: 544.56
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 110.36
- LogP: 4.8
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.33

## 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@H]1C(c2nc3ccc(Br)cc3[nH]2)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
- Properties:
- ChEMBL ID: CHEMBL3334927
- Molecule type: Small molecule
- Molecular weight: 593.43
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 101.13
- LogP: 5.56
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HBsAg secretion in human HepG2.2.15 cells harboring HBV genome incubated for 8 days
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2.2.15
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCO)nc3F)c3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5624549
- Molecular weight: 463.9
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.83
- LogP: 3.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.32

## 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: CC(C)[C@H](N)C(=O)OCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5629879
- Molecular weight: 563.03
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 135.92
- LogP: 4.5
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against GLUT1
- Assay organism: Homo sapiens
- Target name: Solute carrier family 2, facilitated glucose transporter member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL204095
- Molecule type: Small molecule
- Molecular weight: 304.38
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 0.33
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.34

## 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: CCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL383746
- Molecule type: Small molecule
- Molecular weight: 334.45
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: 1.33
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
- Assay tissue: Pituitary gland
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)c2ccncc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL439258
- Molecule type: Small molecule
- Molecular weight: 1562.24
- Heavy atoms: 112
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 17
- TPSA: 457.75
- LogP: 2.55
- Rotatable bonds: 40
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL414558
- Molecule type: Small molecule
- Molecular weight: 1533.24
- Heavy atoms: 110
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 428.65
- LogP: 3.4
- Rotatable bonds: 40
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 9.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells at 10 uM stimulated with MK6-83 for 200 secs followed by incubation for 200 secs with compound and measured by Fura-2AM dye based single cell Calcium imaging assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mucolipin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C(CCN1CCOCC1)C(C)N2C(=O)c1cccc(Cl)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4875978
- Molecule type: Unknown
- Molecular weight: 449.38
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.01
- LogP: 4.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.65

## 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: COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4856175
- Molecule type: Unknown
- Molecular weight: 429.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 3.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reversal of inhibition of forskolin-induced cAMP production
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Prostaglandin E2 receptor EP3 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)cc(Cl)c3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
- Properties:
- ChEMBL ID: CHEMBL481614
- Molecule type: Small molecule
- Molecular weight: 555.43
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.55
- LogP: 5.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.2; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: COc1cccc(CN2C(=O)CC3(C)CCCC(/C=C/C(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)=C23)c1
- Properties:
- ChEMBL ID: CHEMBL517377
- Molecule type: Small molecule
- Molecular weight: 555.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.78
- LogP: 5.3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Teratogenic activity in rat embryo assessed as incidence of major malformation at 5 ug/mL after 45 hrs relative to control
- Assay organism: Rattus norvegicus
- Assay tissue: Embryo
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN1CCCCC1CC(=O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL451122
- Preferred name: THALICHROIDINE
- Molecule type: Small molecule
- Molecular weight: 233.31
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 2.45
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

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

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

## Query Molecule B
- Canonical SMILES: O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL509692
- Preferred name: ANAGYRINE
- Molecule type: Small molecule
- Molecular weight: 244.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.24
- LogP: 1.82
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0