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: Competitive inhibition of human DNA ligase 1 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assay
- Assay organism: Homo sapiens
- Target name: DNA ligase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Br)cc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4461698
- Molecule type: Unknown
- Molecular weight: 486.12
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 116.86
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Nc1nc(S)nc(O)c1/N=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4458668
- Molecule type: Unknown
- Molecular weight: 246.3
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 84.39
- LogP: 1.8
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
- Assay organism: Oryctolagus cuniculus
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CC(=O)SCC(C)C(=O)N(CC(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL158488
- Molecule type: Small molecule
- Molecular weight: 261.34
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.68
- LogP: 1.22
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: COCCN(CC(=O)O)C(=O)C(C)CS
- Properties:
- ChEMBL ID: CHEMBL347635
- Molecule type: Small molecule
- Molecular weight: 235.31
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 0.11
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of rat neutral endopeptidase
- Target name: Neprilysin
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)C(Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL413724
- Molecule type: Small molecule
- Molecular weight: 496.46
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 149.1
- LogP: 3.03
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: COc1ccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL358098
- Molecule type: Small molecule
- Molecular weight: 543.51
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 147.69
- LogP: 4.33
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of yeast Fba
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL258208
- Molecule type: Small molecule
- Molecular weight: 342.13
- Heavy atoms: 20
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 214.44
- LogP: -3.35
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL404748
- Molecule type: Small molecule
- Molecular weight: 342.13
- Heavy atoms: 20
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 214.44
- LogP: -3.35
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human NCI-H522 cells
- Assay organism: Homo sapiens
- Assay cell type: NCI-H522
- Target name: NCI-H522
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL258765
- Preferred name: FASCAPLYSIN CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 306.75
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.74
- LogP: 0.15
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CC1=C(CC/C(C)=C/CC/C(C)=C/CCC(CC(=O)O)C(=O)[O-])C(C)(C)CCC1.O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
- Properties:
- ChEMBL ID: CHEMBL446125
- Preferred name: FASCAPLYSIN A
- Molecule type: Small molecule
- Molecular weight: 674.88
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 114.17
- LogP: 8.73
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanocidal activity against Trypanosoma cruzi ITRI/MX/2018/TH assessed as inhibition of parasite growth measured after 48 hrs by MTT assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL440283
- Preferred name: ANDROSTENEDIOL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 290.45
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.67
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37070; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of coagulation factor XIIa (unknown origin) assessed as chromogenic substrate using TH5253 as substrate at 1 mM incubated for 1 hr by spectrophotometer based microplate reader method
- Assay organism: Homo sapiens
- Target name: Coagulation factor XII
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCSCC1)C(=O)Nc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5079098
- Molecule type: Unknown
- Molecular weight: 570.03
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 159.41
- LogP: 2.12
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## 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: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5090877
- Molecule type: Unknown
- Molecular weight: 629.08
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 162.65
- LogP: 2.89
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Beta-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Agrobacterium sp. ATCC 21400

## Reference Molecule A
- Canonical SMILES: COC(=O)CCCCCNC(=O)CCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNS(=O)(=O)c1cccc2c(N(C)C)cccc12
- Properties:
- ChEMBL ID: CHEMBL402127
- Molecule type: Small molecule
- Molecular weight: 636.81
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 168.74
- LogP: 1.36
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: COC(=O)CCCCCNC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
- Properties:
- ChEMBL ID: CHEMBL402128
- Molecule type: Small molecule
- Molecular weight: 652.81
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 188.97
- LogP: 0.33
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I-CCK] from wild-type human CCK1R expressed in CHO cells after 60 mins by scintillation counter
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cholecystokinin receptor type A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3n[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL2017835
- Molecule type: Small molecule
- Molecular weight: 649.8
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.01
- LogP: 6.72
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46
- type IC50; relation =; value 27.54; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1269258
- Preferred name: CE-326597
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 594.72
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.12
- LogP: 6.53
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(CCC(=O)c2ccc(O)c(OC)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3092477
- Molecule type: Small molecule
- Molecular weight: 346.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 3.24
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28900; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: COC1=CC(=O)C(CCC(=O)c2ccc3c(c2)OCO3)=C(OC)C1=O
- Properties:
- ChEMBL ID: CHEMBL3092479
- Molecule type: Small molecule
- Molecular weight: 344.32
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 88.13
- LogP: 1.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated in vivo for anti-oxytocic activity in rat uteri. pA2 value is negative logarithm of effective dose (ED)
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL385084
- Molecule type: Small molecule
- Molecular weight: 1058.34
- Heavy atoms: 73
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 374.59
- LogP: -1.15
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 616.6; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL414789
- Molecule type: Small molecule
- Molecular weight: 1072.37
- Heavy atoms: 74
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 374.59
- LogP: -0.76
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
- Assay organism: Mycobacterium tuberculosis
- Target name: Pantothenate synthetase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL3121929
- Molecule type: Small molecule
- Molecular weight: 494.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 165.85
- LogP: 2.49
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17560; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL3121943
- Molecule type: Small molecule
- Molecular weight: 510.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 152.71
- LogP: 2.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Protein kinase C gamma
- Assay organism: Homo sapiens
- Target name: Protein kinase C gamma type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL67716
- Molecule type: Small molecule
- Molecular weight: 537.48
- Heavy atoms: 39
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 210.92
- LogP: 1.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: NC[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
- Properties:
- ChEMBL ID: CHEMBL67290
- Molecule type: Small molecule
- Molecular weight: 550.52
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 216.71
- LogP: 2.13
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human P2Y6R expressed in CHO cells at upto 10 uM by competitive binding method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: P2Y purinoceptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])C1=Cc2cc(C#Cc3ccc(CO)cc3)ccc2OC1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5283362
- Molecular weight: 375.3
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.6
- LogP: 3.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.5

## 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=[N+]([O-])C1=Cc2cc(C#Cc3ccc(O)cc3)ccc2OC1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5267428
- Molecular weight: 361.28
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.6
- LogP: 3.73
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at alpha4beta7 integrin receptor in human RPMI-8866 cells assessed as inhibition of mucosal vascular add-ressin cell adhesion molecule 1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in mucosal vascular add-ressin cell adhesion molecule 1 coated wells by fluorescence plate reader assay
- Assay organism: Homo sapiens
- Assay cell type: RPMI-8866
- Target name: Integrin alpha4/beta7 complex
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5410616
- Molecular weight: 737.81
- Heavy atoms: 53
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 261.23
- LogP: 1.27
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 31.8; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5408335
- Molecular weight: 737.81
- Heavy atoms: 53
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 261.23
- LogP: 1.27
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.49