lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: IWSJAYHORZHYEM-FXQJVNOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1527.96
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BSTGKAROMCRBDW-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 515.61, ALogP 3.49, HBA 6, HBD 3, PSA 124.52, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-VADXEIQXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1442.85
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cnc2ccccc2c1
InChIKey: AQAUYHNXROATLO-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 480.57, ALogP 1.43, HBA 7, HBD 4, PSA 136.02, QED 0.4
Compound (SMILES): O=C(O)C[C@H](c1cnc2ccccc2c1)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIKey: RBSUHEPCSZKVSP-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 486.62, ALogP 4.81, HBA 5, HBD 2, PSA 95.42, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: OLOXFVAQGWREAZ-YXOJZYBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1343.72
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): CC(C)c1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: IGRZXNLKVUEFDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.36, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: AJVBWPQQXWRZHQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-VWSPVBBJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1201.56
Compound (SMILES): CN1CC(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)Cc2ccccc21
InChIKey: JJAXPFWZGVIPSO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 504.68, ALogP 4.4, HBA 5, HBD 2, PSA 85.77, QED 0.55
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PCHBJOLERCSJIL-CFQFORRFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1286.66
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XHCUZDCYMWAJBU-NYKIUJHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1641.12
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: KOUOKDKHWVONTK-CYHUDWHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1698.17
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-BSCHXCFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1201.56
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-IHTADYNZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1145.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: WATLSOAGBAUOSK-CPDXTSBQSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 801.85, ALogP -4.23, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: ATWOQXSJYLUOTD-RABCQHRBSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 730.77, ALogP -3.86, HBA 11, HBD 11, PSA 341.62, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: PNKWLELYYAYOCA-QQCJEOGWSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 745.74, ALogP -5.64, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: ICMZIZLOTXEMHW-QQCJEOGWSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 745.74, ALogP -5.64, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: WVBMYFXNABKQGH-RABCQHRBSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 730.77, ALogP -3.73, HBA 11, HBD 11, PSA 355.61, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIKey: WUSXCCZWQBWRNG-PXQJOHHUSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 743.82, ALogP -4.07, HBA 11, HBD 11, PSA 347.41, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: KXNFHGFGGYLUCD-CPDXTSBQSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 801.85, ALogP -4.23, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: ZBSRSIIOWFRMMU-RABCQHRBSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 773.8, ALogP -5.01, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: VGLRIGYUTMVQGT-PXQJOHHUSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 787.83, ALogP -4.62, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: IUAUTLGMJFRDCH-RABCQHRBSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 730.77, ALogP -3.73, HBA 11, HBD 11, PSA 355.61, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: RWFJHUJIZZGPBM-RTHQQOCOSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 827.89, ALogP -3.69, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
InChIKey: XJLOBVHFZSAYKE-PXQJOHHUSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 786.84, ALogP -5.22, HBA 12, HBD 12, PSA 390.5, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: SNKJNXWNWHNOMP-RTHQQOCOSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibitory activity against transcription activator protein-1 (AP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 827.89, ALogP -3.69, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): Clc1ccc(C2CC3CC2CN3)cn1
InChIKey: PUMYSIXHQPYXGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc([C@@H]2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-ZAJCDATESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: IKALVLPAIVXDBO-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 466.58, ALogP 3.66, HBA 6, HBD 2, PSA 104.65, QED 0.58
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BZPNVJGCQPADST-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 486.62, ALogP 4.81, HBA 5, HBD 2, PSA 95.42, QED 0.47
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1
InChIKey: BSTGKAROMCRBDW-VWLOTQADSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 515.61, ALogP 3.49, HBA 6, HBD 3, PSA 124.52, QED 0.42
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cnc2ccccc2c1
InChIKey: AQAUYHNXROATLO-NRFANRHFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 480.57, ALogP 1.43, HBA 7, HBD 4, PSA 136.02, QED 0.4
Compound (SMILES): O=C(O)C[C@H](c1cnc2ccccc2c1)C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1
InChIKey: RBSUHEPCSZKVSP-VWLOTQADSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 486.62, ALogP 4.81, HBA 5, HBD 2, PSA 95.42, QED 0.47
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): CC(C)c1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: IGRZXNLKVUEFDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 260.36, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: AJVBWPQQXWRZHQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): CN1CC(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)Cc2ccccc21
InChIKey: JJAXPFWZGVIPSO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta5 integrin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 504.68, ALogP 4.4, HBA 5, HBD 2, PSA 85.77, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-CLSBGAARSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1145.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: IWSJAYHORZHYEM-FXQJVNOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1527.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-VADXEIQXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1442.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: OLOXFVAQGWREAZ-YXOJZYBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1343.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-VWSPVBBJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1201.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PCHBJOLERCSJIL-CFQFORRFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1286.66
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XHCUZDCYMWAJBU-NYKIUJHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1641.12
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: KOUOKDKHWVONTK-CYHUDWHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1698.17
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-BSCHXCFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1201.56
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-IHTADYNZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1145.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-CLSBGAARSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1145.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: IWSJAYHORZHYEM-FXQJVNOQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1527.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: XDMXMEOPXRRXDP-VADXEIQXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1442.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: OLOXFVAQGWREAZ-YXOJZYBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1343.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-VWSPVBBJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1201.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PCHBJOLERCSJIL-CFQFORRFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1286.66
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XHCUZDCYMWAJBU-NYKIUJHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1641.12
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: KOUOKDKHWVONTK-CYHUDWHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1698.17
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-BSCHXCFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1201.56
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-IHTADYNZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1145.45
Compound (SMILES): Clc1ccc(C2CC3CC2CN3)cn1
InChIKey: PUMYSIXHQPYXGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]-BTX binding to Nicotinic acetylcholine receptor alpha-7 of rat hippocampal membranes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Clc1ccc([C@@H]2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-ZAJCDATESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]-BTX binding to Nicotinic acetylcholine receptor alpha-7 of rat hippocampal membranes
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2cnccn2)c2ccccc21
InChIKey: IVBFAQHEEUITPW-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 303.32, ALogP 1.89, HBA 5, HBD 1, PSA 72.17, QED 0.73
Compound (SMILES): Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: NOBVVTLEQRHRBY-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human mononuclear cells assessed as inhibition of LPS-induced TNF-alpha production measured after 4 hrs in presence of LPS by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): c1ccc(-c2nnn(-c3cccc(-c4cccnc4)c3)n2)nc1
InChIKey: WXYKFMCIKBZGRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 300.33, ALogP 2.79, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): N#Cc1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: NNUSSUPIQZLYJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 266.24, ALogP 1.74, HBA 6, HBD 0, PSA 80.28, QED 0.71
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: OGIBYDWBTRKAOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration towards human glutamate receptor 5 in calcium flux assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 248.25, ALogP 1.6, HBA 6, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): Cc1ccncc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: WRAPSMPKRYXPSW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: LTVIJEFEZVFIST-AZUAARDMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of ADAMTS-1 using FAM (5-carbosyfluorescein)-AE*LQGRPISIAK substrate after 2 hrs
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CCN(CC)CCc1c(C)[nH]c(/C=C2\C(=O)NN=C2c2cnccn2)c1C
InChIKey: DBHHGWWEFJEXFX-WJDWOHSUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 366.47, ALogP 2.22, HBA 5, HBD 2, PSA 86.27, QED 0.74
Compound (SMILES): Cc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: XESADNWQZMVYOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 331.35, ALogP 3.84, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Fc1cc(-c2ccncc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: YBZAHQMKDFUBLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 318.31, ALogP 2.93, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): Fc1cc(-c2ccccc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: QHXGANMBRYMDOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 317.33, ALogP 3.53, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): CCCC(CCC)C(=O)NO
InChIKey: ROJGIRXXBBBMPL-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 159.23, ALogP 1.71, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): Fc1cc(-c2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: XBKXUTXPFVUGDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 318.31, ALogP 2.93, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: GRAFEEBFOIOLGS-AREMUKBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human melanocortin 1 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 554.16, ALogP 3.46, HBA 6, HBD 3, PSA 90.7, QED 0.3
Compound (SMILES): NCCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: SPKUFMODEUMWTR-HHHXNRCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human melanocortin 3 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 568.19, ALogP 3.85, HBA 6, HBD 3, PSA 90.7, QED 0.27
Compound (SMILES): CC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: RVPDXKXWYPPTAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.31, ALogP -0.06, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1ccc(Cl)cc1)C2
InChIKey: BJLRENUWWOPZIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 350.83, ALogP 1.88, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCCCCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: PMSTUSHNMMAWCI-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using disaccharide
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/C(O)C(O)c3ccc([N+](=O)[O-])cc3)cc2)s1
InChIKey: IBIQLEWQPHHHEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity towards human cloned carbonic anhydrase IX
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 575.63, ALogP 0.64, HBA 12, HBD 6, PSA 240.1, QED 0.07
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/CCCN3CCN(CCC/N=C(\S)Nc4ccc(S(=O)(=O)Nc5nnc(S(N)(=O)=O)s5)cc4)CC3)cc2)s1
InChIKey: OCNLOXNOURUUDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity towards human cloned carbonic anhydrase IX
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 955.24, ALogP 0.78, HBA 18, HBD 8, PSA 319.48, QED 0.03
Compound (SMILES): Cc1ccc(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1
InChIKey: QYMMDDHJIJSMCJ-UHFFFAOYSA-N
Target: Basic phospholipase A2 PLA-A (SINGLE PROTEIN), Trimeresurus flavoviridis
UniProt: P59264
Assay: In vitro inhibitory concentration against phospholipase A2 of Trimeresurus flavoviridis venom
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 316.36, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): CCCC1NC(CO)C(O)C(O)C1O
InChIKey: WUPMYSMCQJMDRE-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using disaccharide
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 205.25, ALogP -1.8, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CC(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: RUUYVLNZHGCPRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 56500 nM (pChEMBL 4.25)
Descriptors: MW 254.31, ALogP 0.46, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/Nc3c(F)c(F)c(F)c(F)c3F)cc2)s1
InChIKey: XTLIGSXCHIJPDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity towards human cloned carbonic anhydrase IX
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 575.55, ALogP 2.41, HBA 9, HBD 5, PSA 168.53, QED 0.05
Compound (SMILES): CCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: CNCWFVJLRHKDJX-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using disaccharide
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): Cn1c(-c2cccs2)nc(C(=O)O)c(O)c1=O
InChIKey: CWHZCSASLVDDDM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 252.25, ALogP 0.91, HBA 6, HBD 2, PSA 92.42, QED 0.83
Compound (SMILES): CCCN1CC(O)C(O)C(O)C1CO
InChIKey: DUKKBXHYYSHSAI-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using disaccharide
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 205.25, ALogP -1.84, HBA 5, HBD 4, PSA 84.16, QED 0.43
Compound (SMILES): CCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: KRNOSIJCJVCXKU-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using disaccharide
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 247.33, ALogP -0.67, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: VGSQNAQYXKTCLP-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using disaccharide
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2
InChIKey: XVQJTFMKKZBBSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 197.26, ALogP 0.82, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)N2CCCCC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: JEQAFPBGTZWZSQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 4.61, HBA 5, HBD 2, PSA 83.04, QED 0.68
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/c3ccccc3F)cc2)s1
InChIKey: ULKYBVFYFLCZOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity towards human cloned carbonic anhydrase IX
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.57, ALogP 2.15, HBA 8, HBD 4, PSA 156.5, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(N3CCCC3)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YCCAMNPZGLARRQ-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibitory concentration required to inhibit Bcr-Abl tyrosine kinase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.56, ALogP 5.83, HBA 6, HBD 3, PSA 95.07, QED 0.33
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3cccc(NC(C)=O)c3)CC2)C(=O)N1
InChIKey: FWMHZWMPUWAUPL-NDEPHWFRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha-1A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 613.66, ALogP 4.04, HBA 7, HBD 3, PSA 129.31, QED 0.27
Compound (SMILES): CCCCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: IIHXPVAHXKBRBL-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using disaccharide
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.41
Compound (SMILES): CN1CCC(C2CNc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: ZOXWMXLYVITJIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.44, ALogP 3.93, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(N(C)C)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UXRUDXZNSIAVNZ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 439.52, ALogP 5.3, HBA 6, HBD 3, PSA 95.07, QED 0.38
Compound (SMILES): NC1Cc2ccc(S(=O)(=O)O)cc2C1
InChIKey: NVRZETXANFNFEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 213.26, ALogP 0.36, HBA 3, HBD 2, PSA 80.39, QED 0.66
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1F
InChIKey: XWLTWDLBAOMBJP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Concentration required for 50% inhibition of Xeroderma pigmentosum G
Measurement: IC50 = 78500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 210.16, ALogP 1.05, HBA 3, HBD 1, PSA 71.44, QED 0.46
Compound (SMILES): COC(=O)C1=C(c2ccc(Br)cc2)CC2CCC1S2
InChIKey: JIRFQBTTXOAYCT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 339.25, ALogP 4.04, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(I)cc2)CC2CCC1S2
InChIKey: FSVIUGSBUWZZTL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 386.25, ALogP 3.89, HBA 3, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N=C=S)cc2)s1
InChIKey: BHGXZDRFYWOZFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity towards human cloned carbonic anhydrase IX
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.45, ALogP 0.72, HBA 9, HBD 2, PSA 144.47, QED 0.58
Compound (SMILES): CCCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: FTSCEGKYKXESFF-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase using disaccharide
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CN1CCC(n2ncc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: UFYXGIYTVOXGRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.41, ALogP 3.69, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)cc(F)c1F)C2
InChIKey: SPFRHZQUYVRDKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 388.34, ALogP 1.79, HBA 3, HBD 2, PSA 89.26, QED 0.62