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: Antioxidant activity assessed as inhibition of copper-induced human LDL oxidation
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCOc1ccc2c(=O)cc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL488416
- Molecule type: Small molecule
- Molecular weight: 450.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 7.72
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.37

## 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 IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(-c2cc(=O)c3ccc(OCCN4CCOCC4)cc3o2)cc(C(C)(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL529212
- Molecule type: Small molecule
- Molecular weight: 479.62
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.14
- LogP: 5.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of DNA synthesis in human LN18 cells assessed as inhibition of tritiated thymidine incorporation at 1 to 3 uM after 24 hrs by beta counting
- Assay organism: Homo sapiens
- Assay cell type: LN-18
- Target name: LN-18
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL481608
- Molecule type: Small molecule
- Molecular weight: 456.81
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 6.39
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.3

## 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=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL112210
- Molecule type: Small molecule
- Molecular weight: 575.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.96
- LogP: 6.49
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HL60 cells after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc2c(cc1O)[C@@]1(C)CC[C@](C)(O)[C@@](O)(CO)[C@@H]1CC2=O
- Properties:
- ChEMBL ID: CHEMBL4169018
- Molecule type: Small molecule
- Molecular weight: 348.44
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.99
- LogP: 2.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.66

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C1[C@@H]2CC(=O)c3cc(C(C)C)c(O)cc3[C@@]2(C)CC(=O)[C@]12CCC1=C(C2)C2=CC(=O)c3cc(C(C)C)c(O)cc3[C@@]2(C)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4164503
- Molecule type: Small molecule
- Molecular weight: 620.79
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.9
- LogP: 7.65
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HIV1 3B recombinant gp-120 after 5 mins using high density (10400 RU) sensor chip by surface plasmon resonance analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1c(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)nc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](Cc2ccc(O)cc2)C(=O)O)nc(N[C@@H](Cc2ccc(O)cc2)C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL1814792
- Molecule type: Small molecule
- Molecular weight: 1561.64
- Heavy atoms: 114
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 30
- TPSA: 569.46
- LogP: 7.65
- Rotatable bonds: 42
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2610; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CCc1c(CNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c(CNc2nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)nc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)n2)c(CC)c1CNc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL1814661
- Molecule type: Small molecule
- Molecular weight: 1699.87
- Heavy atoms: 126
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 24
- TPSA: 542.82
- LogP: 12.3
- Rotatable bonds: 42
- Ring count: 16
- Aromatic rings: 16
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanocortin receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL2370964
- Molecule type: Protein
- Molecular weight: 1601.84
- Heavy atoms: 116
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 18
- TPSA: 620.01
- LogP: -1.9
- Rotatable bonds: 47
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL4089770
- Molecule type: Small molecule
- Molecular weight: 1552.76
- Heavy atoms: 112
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 18
- TPSA: 609.22
- LogP: -2.18
- Rotatable bonds: 46
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
- Assay organism: Homo sapiens
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1ccc(-c2c(C)nc3c(OCCc4ccccc4)cccn23)cn1.Cl
- Properties:
- ChEMBL ID: CHEMBL4647839
- Molecule type: Unknown
- Molecular weight: 436.94
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.52
- LogP: 4.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## 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: CCNC(=O)c1ccc(-c2cnc3c(OCc4ccccc4)cccn23)cn1
- Properties:
- ChEMBL ID: CHEMBL4633072
- Molecule type: Unknown
- Molecular weight: 372.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.52
- LogP: 3.73
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
- Assay organism: Homo sapiens
- Target name: Insulin-like growth factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(C2CCNCC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
- Properties:
- ChEMBL ID: CHEMBL3824296
- Molecule type: Small molecule
- Molecular weight: 422.92
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.96
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## 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 IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(C)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3823278
- Molecule type: Small molecule
- Molecular weight: 450.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.24
- LogP: 3.88
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3593295
- Molecule type: Small molecule
- Molecular weight: 499.64
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 86.28
- LogP: 5.05
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCC(N)C5)nc(C)n4)s3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL3593291
- Molecule type: Small molecule
- Molecular weight: 505.61
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 147.12
- LogP: 4.38
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human OVCAR8 cells after 96 hrs incubation by sulforhodamine B technique
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-8
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C)c2nc(C)nc3c(Cc4ccccc4)c[nH]c23)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3287222
- Molecule type: Small molecule
- Molecular weight: 394.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.04
- LogP: 5.06
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bordetella pertussis ACT exposed to mouse J774.A1 cells assessed as inhibition of ACT-induced cAMP accumulation cells pretreated for 5 hrs measured after 30 mins followed by enzyme addition by immunoassay
- Assay organism: Bordetella pertussis
- Assay cell type: J774.A1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCc1nc(N)sc1-c1cccnc1)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL4854285
- Molecule type: Unknown
- Molecular weight: 693.81
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 154.76
- LogP: 5.8
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2620; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(-c2sc(N)nc2CCOCP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC(C)C)N[C@@H](Cc2ccccc2)C(=O)OC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4859239
- Molecule type: Unknown
- Molecular weight: 749.87
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 170.97
- LogP: 5.77
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse OAT3 expressed in CHO cells assessed as inhibition of fluorescein uptake over 20 mins
- Assay organism: Mus musculus
- Assay cell type: CHO
- Target name: Organic anion transporter 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL29
- Preferred name: PENICILLIN G
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 334.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 0.86
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89400; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL615
- Preferred name: PENICILLIN V
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 350.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.94
- LogP: 0.7
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Slow binding inhibition of human recombinant MMP2 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 substrate
- Assay organism: Homo sapiens
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.NCc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4214929
- Molecule type: Small molecule
- Molecular weight: 371.91
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.39
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 37; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: Cl.NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4210512
- Molecule type: Small molecule
- Molecular weight: 371.91
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.39
- LogP: 3.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at muscarinic M1 receptor
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C(=O)N2CCC(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL471636
- Molecule type: Small molecule
- Molecular weight: 452.99
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.34
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2110; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: O=C(c1cccc(Cl)c1)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL487558
- Molecule type: Small molecule
- Molecular weight: 473.4
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.34
- LogP: 4.58
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of amyloid-beta40 (unknown origin) aggregation at 250 uM by congo red spectral-shift assay
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2ccccc2-c2ccc(O)c(O)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL2337290
- Molecule type: Small molecule
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## 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: Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL2337292
- Molecule type: Small molecule
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COC1Cc2sccc2C2(CCN(CCc3ccccc3)CC2)O1
- Properties:
- ChEMBL ID: CHEMBL493259
- Molecule type: Small molecule
- Molecular weight: 343.49
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 21.7
- LogP: 3.83
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: COC1Cc2sccc2C2(CCN(CC=C(C)C)CC2)O1
- Properties:
- ChEMBL ID: CHEMBL494869
- Molecule type: Small molecule
- Molecular weight: 307.46
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 21.7
- LogP: 3.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9