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: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
- Assay organism: Homo sapiens
- Target name: Baculoviral IAP repeat-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCc4ccc(CCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL1774158
- Molecule type: Small molecule
- Molecular weight: 1177.55
- Heavy atoms: 86
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 242.5
- LogP: 6.94
- Rotatable bonds: 28
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4cn(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)nn4)nn3)N2C1=O
- Properties:
- ChEMBL ID: CHEMBL1774161
- Molecule type: Small molecule
- Molecular weight: 1112.4
- Heavy atoms: 81
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 273.21
- LogP: 3.43
- Rotatable bonds: 24
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]MPEP from cloned human mGluR5 transfected in HEK293-T cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293-T
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=Cc1cncc(C#Cc2csc(C)n2)c1
- Properties:
- ChEMBL ID: CHEMBL202307
- Molecule type: Small molecule
- Molecular weight: 226.3
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.78
- LogP: 2.89
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: Cc1nc(C#Cc2cccc(C#N)c2)cs1
- Properties:
- ChEMBL ID: CHEMBL201943
- Molecule type: Small molecule
- Molecular weight: 224.29
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.68
- LogP: 2.72
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 9.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of human recombinant cathepsin K using Z-FR-MCA fluorogenic substrate by Dixon plot analysis
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)NC1=CN(C(=N)N)CCC1
- Properties:
- ChEMBL ID: CHEMBL3942776
- Molecule type: Small molecule
- Molecular weight: 586.7
- Heavy atoms: 42
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 6
- TPSA: 251.64
- LogP: -0.3
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 393; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)NC1CCCN(C(=N)N)C1O
- Properties:
- ChEMBL ID: CHEMBL3899320
- Molecule type: Small molecule
- Molecular weight: 604.71
- Heavy atoms: 43
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 7
- TPSA: 271.87
- LogP: -1.45
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human KDM6B (D1141 to R1641 residues) expressed in Escherichia coli using H3K27(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Alphascreen assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 6B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C\Sc1ncc(C(=O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5071515
- Molecule type: Unknown
- Molecular weight: 270.27
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.35
- LogP: 0.64
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.35

## 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 28600; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: O=C(O)c1cnc(SCCc2ccccc2)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL5084638
- Molecule type: Unknown
- Molecular weight: 276.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.05
- LogP: 1.8
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Synergistic potentiation of 2-(3-(2-Aminoethoxy)-2-naphthamido)-5-chlorophenyl 3-(3- Aminopropoxy)-2-naphthoate Dihydrochloride-induced inhibition of CREB (unknown origin) expressed in HEK293T cells assessed as inhibition of forskolin-induced CREB transcription activity at 5 to 10 uM incubated for 30 mins by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1O
- Properties:
- ChEMBL ID: CHEMBL3545759
- Molecule type: Small molecule
- Molecular weight: 370.84
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.58
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.45

## 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: O=C1NCCOc2cc3ccccc3cc21
- Properties:
- ChEMBL ID: CHEMBL4516011
- Molecule type: Unknown
- Molecular weight: 213.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 1.96
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for antiproliferative activity against MOLT-4, human acute T-lymphoblastic leukemia
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1c[se]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL3144001
- Molecule type: Small molecule
- Molecular weight: 307.16
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 125.9
- LogP: -2.61
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: NC(=O)c1c[se]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL3143999
- Molecule type: Small molecule
- Molecular weight: 306.18
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 113.01
- LogP: -2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected in human 293T/ACE2 cells assessed as inhibition of viral infection pretreated the virus for 30 mins followed by viral infection measured after 48 hrs by by luciferase reporter gene assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: 293T/ACE2
- Target name: Spike glycoprotein
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@@H](C(C)=O)[C@@](C)(O)C2
- Properties:
- ChEMBL ID: CHEMBL330348
- Preferred name: HYPOCRELLIN A
- Molecule type: Small molecule
- Molecular weight: 546.53
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 148.82
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ka
- Label type: binary
- Binary semantics: activity
- Target name: Eukaryotic translation initiation factor 4E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4436755
- Molecule type: Unknown
- Molecular weight: 1856.26
- Heavy atoms: 129
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 25
- TPSA: 797.05
- LogP: -5.75
- Rotatable bonds: 64
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## 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 Ka; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4444144
- Molecule type: Unknown
- Molecular weight: 1531.83
- Heavy atoms: 108
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 21
- TPSA: 688.98
- LogP: -6.07
- Rotatable bonds: 55
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC7 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccccc2n1Cc1ccc(C(=O)NO)cc1F
- Properties:
- ChEMBL ID: CHEMBL4080014
- Molecule type: Small molecule
- Molecular weight: 299.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.15
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## 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: O=C(NO)c1ccc(Cn2c3c(c4ccccc42)S(=O)(=O)CC3)cc1
- Properties:
- ChEMBL ID: CHEMBL4069287
- Molecule type: Small molecule
- Molecular weight: 356.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.4
- LogP: 2.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplasmodial activity against Plasmodium berghei infected in NMRI mouse assessed as parasite free mouse at 10 mg/kg, po administered at 4, 24, 48, 72 hrs post infection measured on day 4 by Peter's test
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: N/C(CC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12)=N\N=C\c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4070451
- Molecule type: Small molecule
- Molecular weight: 522.33
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.97
- LogP: 7.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.1

## 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: CCN(CC)Cc1cc(/C=N/N=C(\N)CC(O)c2cc3c(F)cc(F)cc3c3cc(C(F)(F)F)ccc23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4105332
- Molecule type: Small molecule
- Molecular weight: 572.58
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.44
- LogP: 6.65
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of G9a in human MCF7 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Histone-lysine N-methyltransferase EHMT2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1829304
- Molecule type: Small molecule
- Molecular weight: 621.91
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 69.23
- LogP: 6.02
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.3

## 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: COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1231795
- Molecule type: Small molecule
- Molecular weight: 509.74
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 62.75
- LogP: 5.84
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against chicken wild-type DT40 cells assessed as cell viability at 10 uM after 72 hrs by ATPlite assay
- Assay organism: Gallus gallus
- Assay cell type: DT40
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
- Properties:
- ChEMBL ID: CHEMBL506871
- Preferred name: VELIPARIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 244.3
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 1.26
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-toxic

## Query Molecule B
- Canonical SMILES: CN1CCN(CCOc2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3290484
- Molecule type: Small molecule
- Molecular weight: 407.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.1
- LogP: 2.03
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human M1 receptor expressed in CHO-K1 cells assessed as calcium mobilization for 6 mins by Calcium4-based staining
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCc2ccccc2N1CCCN1CCC(c2ccc3[nH]ccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL2059305
- Molecule type: Small molecule
- Molecular weight: 387.53
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.34
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: CC(=O)OCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL667
- Preferred name: ACETYLCHOLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 146.21
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 0.26
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 0.86
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Tyrosine-protein kinase JAK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4116008
- Preferred name: CERDULATINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 445.55
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.55
- LogP: 1.37
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.55

## 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: NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL257167
- Molecule type: Small molecule
- Molecular weight: 279.3
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 98.21
- LogP: 2.14
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ACE C-terminal domain using Cbz-Phe-His-Leu-OH substrate
- Assay organism: Homo sapiens
- Target name: Angiotensin-converting enzyme
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1233799
- Molecule type: Small molecule
- Molecular weight: 535.53
- Heavy atoms: 37
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 185.29
- LogP: 1.54
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CN[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)P(=O)(O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3264007
- Molecule type: Small molecule
- Molecular weight: 477.5
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 147.99
- LogP: 1.53
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.66