lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ccc(C2CCN(C3CCCCC3O)CC2)cc1
InChIKey: MLGBEIKLXFOQFP-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.44, ALogP 3.21, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): OC1CCCCC1N1CCC(C2CCN(C3CCCCC3O)CC2)CC1
InChIKey: IJSVCSABISGUBT-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.57, ALogP 3.02, HBA 4, HBD 2, PSA 46.94, QED 0.81
Compound (SMILES): CC(=O)Nc1cccc2c1CC(O)C(N1CCC(c3ccccc3)CC1)C2
InChIKey: WUPCAAVZWULBKD-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 364.49, ALogP 3.35, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): OC1CCCCC1N1CC2CCC(CC2)C1
InChIKey: IARIRTLONWFFST-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.36, ALogP 2.41, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2[C@@H](N)[C@H]1O
InChIKey: MRLZHJSWDCUIEE-DYLXNGORSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 559.71, ALogP 3.96, HBA 6, HBD 5, PSA 133.91, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1CCCc2ccccc21
InChIKey: SYHMSAYQDYUEPQ-HCTKOXKRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.72, ALogP 5.93, HBA 4, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cnc(Cl)s2)[C@H](C)C(=O)NO)cc1
InChIKey: FLOIFCZDGSVABN-SECBINFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 405.89, ALogP 1.89, HBA 7, HBD 2, PSA 108.83, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2ccncc2)C(=O)O)cc1
InChIKey: SUYNSIFEYPBAHM-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 470.5, ALogP 2.71, HBA 7, HBD 1, PSA 115.26, QED 0.51
Compound (SMILES): CCCCN(C)C(=N)NCCCC[C@H](C(=O)O)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1
InChIKey: GOMQNYGHYCGKFI-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 562.69, ALogP 3.49, HBA 7, HBD 3, PSA 141.49, QED 0.17
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCNCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: GYVDXWXWLRWWEA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 521.57, ALogP 3.07, HBA 7, HBD 2, PSA 113.4, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3CN)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: YXSYVMVOVUKREN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.51, ALogP 5.99, HBA 4, HBD 2, PSA 72.94, QED 0.33
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCc2ccc(-c3ccccc3)cc2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: YPCVJZIGKJSYKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alpha ligand binding domain
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.76, ALogP 7.44, HBA 3, HBD 2, PSA 69.64, QED 0.25
Compound (SMILES): Cc1ccccc1N1CCN(C2CCCCC2O)CC1
InChIKey: ACALOSHDKAFXKD-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 274.41, ALogP 2.42, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CC(O)(CCC1CCN(C[C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1)c1ccc(F)cc1
InChIKey: JJRGEKBCROFWOB-MDCVBHJHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 540.7, ALogP 5.63, HBA 4, HBD 2, PSA 64.01, QED 0.39
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
InChIKey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: IAJNZPZRAMWRRM-TUMTZTIRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 546.65, ALogP 6.52, HBA 3, HBD 1, PSA 43.78, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CKUGXULXXWTDIV-GEECORNHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1168.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AKBPVTQTECDQSI-VUQRBETOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1193.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IPPFAAUCHFLIIK-GBWZQAKSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1184.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: WQAFZEVXYSEDFB-LVNGVESHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1209.32
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IAOMGILQPSPQLL-PJYWNUNCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1183.28
Compound (SMILES): CC(=O)Nc1ccc(I)c2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
InChIKey: MOUUGNUWHFATKV-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.38, ALogP 3.96, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: CUHYWMPQBBEVBL-MLKSZZLFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 534.64, ALogP 6.37, HBA 3, HBD 1, PSA 43.78, QED 0.36
Compound (SMILES): O=C(Nc1cccc2c1CC(O)C(N1CCC(c3ccccc3)CC1)C2)C(F)(F)F
InChIKey: VQKOGRBVBGYRKT-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.46, ALogP 3.9, HBA 3, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): CC(=O)Nc1cccc2c1CC(N1CCC(c3ccccc3)CC1)C(O)C2
InChIKey: RUVNANCEFYIYHW-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.49, ALogP 3.35, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(C2CCN(C3CCCCC3O)CC2)cc1
InChIKey: LTEOVCRNCJPWCC-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.45, ALogP 3.13, HBA 3, HBD 2, PSA 52.57, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cccc2)[C@H](C)C(=O)NO)cc1
InChIKey: UHRZYGIXHBYABR-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 367.43, ALogP 1.08, HBA 6, HBD 2, PSA 100.87, QED 0.54
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(N3CCOCC3)ccc21
InChIKey: HUALDBGBGSZLON-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 572.15, ALogP 5.86, HBA 5, HBD 1, PSA 57.94, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cc(C)on2)[C@H](Cc2cccs2)C(=O)O)cc1
InChIKey: WRBHBHCZUGBGPZ-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.51, ALogP 2.94, HBA 7, HBD 1, PSA 109.94, QED 0.55
Compound (SMILES): CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: WLJBBOCKDJKJMJ-MLKSZZLFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 548.7, ALogP 4.67, HBA 5, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): OC1C2CCC1C(N1CCC(c3ccccc3)CC1)C2
InChIKey: KWMJNDJFOCZIBT-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.4, ALogP 3.03, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: DFEVWZOTMIUMOV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.56, ALogP 3.49, HBA 7, HBD 1, PSA 110.6, QED 0.43
Compound (SMILES): Cc1cc(C)c(NC(=O)N(CCc2ccc(SC(C)(C)C(=O)O)cc2)CCc2ccc(-c3ccccc3)cc2)cc1C
InChIKey: HOGWWJJFMIOPET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcriptional activation in CV-1 cells expressing human Gal4-PPAR alpha ligand binding domain
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 580.79, ALogP 8.55, HBA 3, HBD 2, PSA 69.64, QED 0.17
Compound (SMILES): CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: XEQPCWADPBBPBI-MLKSZZLFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 516.7, ALogP 5.98, HBA 4, HBD 1, PSA 43.78, QED 0.39
Compound (SMILES): OC1CCCCC1N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: NSSLJNISPRCIIP-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.84, ALogP 2.93, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): OC1CCCCC1N1CCC(CCCc2ccccc2)CC1
InChIKey: DXQDZAPFSJPOKB-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.47, ALogP 4.02, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC1(O)CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: MTZSQYKBMOJIJJ-QNSVNVJESA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 273.42, ALogP 3.56, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)[C@H](C)C(=O)NO)cc1
InChIKey: MCIPWICJCDQATL-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 406.5, ALogP 2.9, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cc(C)on2)[C@H](C)C(=O)NO)cc1
InChIKey: FMTQBYFGJQARIC-LLVKDONJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 369.4, ALogP 1.08, HBA 7, HBD 2, PSA 121.97, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(C)c2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: JMYWIJJJBHVCLN-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 490.6, ALogP 3.38, HBA 7, HBD 2, PSA 105.17, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: ICAJBYFFVLBKFQ-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 562.64, ALogP 3.72, HBA 8, HBD 1, PSA 131.91, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: OSHKKYSYOUUOFF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.39, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NO)C(=O)C(N)CNC(=O)OCc2ccccc2)cc1
InChIKey: ZVJDTXIXPMOLHM-NRWPOFLRSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 614.63, ALogP 1.31, HBA 11, HBD 4, PSA 195.82, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccccc3)[nH]c3ccc(Cl)cc23)CC1
InChIKey: NNGQEROFSCIFQE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 474, ALogP 5.78, HBA 3, HBD 1, PSA 48.57, QED 0.39
Compound (SMILES): COC(=O)c1ccc(CN([C@H](Cc2cccs2)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: KIMUGTKRDRMONO-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 489.57, ALogP 3.43, HBA 7, HBD 1, PSA 110.21, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(F)c(F)c2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: RBJFYSCHSKELLW-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.53, ALogP 3.34, HBA 6, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CN([C@H](Cc2cccs2)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: ZYVKXSXHTOYRPC-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.59, ALogP 2.85, HBA 8, HBD 2, PSA 122.24, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cc(F)c(F)cc2F)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: RVAILVGJCBOFDI-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 500.52, ALogP 3.48, HBA 6, HBD 2, PSA 95.94, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccc(Br)c2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: ITIHIGZSRQMLMP-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 525.45, ALogP 3.83, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NO)cc1
InChIKey: MIITUVNQJKWOML-LLVKDONJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.31, ALogP 3.09, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2sc3scc(C)c3c2C)[C@H](C)C(=O)NO)cc1
InChIKey: NFRVWANPGCGVPV-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.6, ALogP 3.67, HBA 7, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: RLRMDPMAKXSSMN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 681.77, ALogP 6.91, HBA 8, HBD 2, PSA 97.6, QED 0.14
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)=C(O)O1
InChIKey: JUOQYFXFIPHIFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 558.7, ALogP 6.78, HBA 6, HBD 2, PSA 116.49, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCC3c3ccccc3)[nH]2)c1
InChIKey: XKRYBGZHAIRWAY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 424.57, ALogP 4.82, HBA 4, HBD 1, PSA 62.4, QED 0.59
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: BGEAJJAWRXRQLO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 412.56, ALogP 4.51, HBA 4, HBD 1, PSA 62.4, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(C(C)N3CCCCCC3)[nH]2)c1
InChIKey: UFIWJALMIXDJPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.55, ALogP 4.42, HBA 4, HBD 1, PSA 62.4, QED 0.79
Compound (SMILES): CCN1CCCCCC1c1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: QHUAVXDRCSLDHT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.55, ALogP 4.42, HBA 4, HBD 1, PSA 62.4, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCC3)[nH]2)c1
InChIKey: IZVVXKITHMHHRG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 348.47, ALogP 3.08, HBA 4, HBD 1, PSA 62.4, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: PGEHBYYTLWHQOM-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 490.56, ALogP 2.79, HBA 8, HBD 2, PSA 114.4, QED 0.35
Compound (SMILES): O=C(O)c1ccc(Cl)cc1
InChIKey: XRHGYUZYPHTUJZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 156.57, ALogP 2.04, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C(O)c1ccc(Cl)c(Cl)c1
InChIKey: VPHHJAOJUJHJKD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 191.01, ALogP 2.69, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2cccc(OC)c2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: NVBGERHFKDMLCS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 680.78, ALogP 7.2, HBA 8, HBD 1, PSA 85.57, QED 0.16
Compound (SMILES): COc1cccc(-n2c(=O)c3c(CN(C)Cc4ccccc4)c(-c4ccc(N)cc4)sc3n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: JHYVSULGTMMINX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 624.71, ALogP 6.43, HBA 8, HBD 1, PSA 82.49, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3cnns3)cc2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: UAFLOUCCMQZOCB-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 530.65, ALogP 3.58, HBA 9, HBD 2, PSA 121.72, QED 0.24
Compound (SMILES): C=Cc1ccc(CN([C@H](Cc2cccs2)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: VXGZKNDGULYYPA-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 472.59, ALogP 3.71, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2cccs2)C(=O)O)cc1
InChIKey: MDUDWFHWRYKAHY-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 475.54, ALogP 3.37, HBA 7, HBD 1, PSA 102.37, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: SWUATNZPRPATEJ-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 515.44, ALogP 4.37, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CC(CC2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21
InChIKey: HINFRIQBRDDRML-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.73, ALogP 6.3, HBA 5, HBD 2, PSA 100.1, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CSc2ccc(C)cc2)C(=O)NO)cc1
InChIKey: DFTVRGOBIBLALD-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 530.62, ALogP 3.59, HBA 8, HBD 2, PSA 114.4, QED 0.23
Compound (SMILES): COc1ccc(C[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: GJZYDFICBCLUIW-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.56, ALogP 2.74, HBA 8, HBD 2, PSA 123.63, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2sccc2Oc2ccccc2)[C@H](C)C(=O)NO)cc1
InChIKey: OGLAKUWUOBNBBS-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.55, ALogP 3.63, HBA 7, HBD 2, PSA 105.17, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(C(C)C)cc3)[nH]c3ccc(C)cc23)CC1
InChIKey: GTSFMMMOSMNNCZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells(*).
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 495.67, ALogP 6.56, HBA 3, HBD 1, PSA 48.57, QED 0.32
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)=C(O)O1
InChIKey: WISKNICWMTXQNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.74, ALogP 7.46, HBA 6, HBD 2, PSA 105.59, QED 0.19
Compound (SMILES): CCC(C1=C(O)OC(CC)(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: LBTGVVPIBSYNRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for in vitro inhibition of human immunodeficiency virus type 1 (HIV-1) Protease
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 654.77, ALogP 4.31, HBA 11, HBD 3, PSA 174.51, QED 0.21
Compound (SMILES): CN1CCN(c2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)CC1
InChIKey: ZJDDZFRXMHNEHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.39, ALogP 0.6, HBA 10, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: FDZAPFIWXGZZEY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 664.78, ALogP 7.43, HBA 7, HBD 1, PSA 76.34, QED 0.17
Compound (SMILES): CCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: XWMQCIPHPXPSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 650.75, ALogP 7.19, HBA 7, HBD 1, PSA 76.34, QED 0.17
Compound (SMILES): CCC(=O)N(C)c1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2cccc(OC)c2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: QMNVBIOUMGUBCW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 694.8, ALogP 7.22, HBA 8, HBD 0, PSA 76.78, QED 0.14
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(C(C)N3CCCCC3)[nH]2)c1
InChIKey: YHRNVXAUNZJNND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.52, ALogP 4.03, HBA 4, HBD 1, PSA 62.4, QED 0.83
Compound (SMILES): C=Cc1ccc2c(c1)c(CCC(=O)N1CCC(O)(Cc3ccccc3)CC1)c(-c1ccc(Cl)cc1)n2C
InChIKey: CJEMHYNHZXIHFV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 513.08, ALogP 6.67, HBA 3, HBD 1, PSA 45.47, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccc(C)c2F)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: ULLSZJYSPJCCRV-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.57, ALogP 3.51, HBA 6, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3cc(C)ccc3c2)[C@H](C)C(=O)NO)cc1
InChIKey: FQQIPMTYAGEIAZ-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 428.51, ALogP 3.24, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)[C@H](Cc2cccs2)C(=O)NO)cc1
InChIKey: XVCQBYQVHIJXHI-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-proteinase (PCP).
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 481, ALogP 3.72, HBA 6, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3)[nH]2)c1
InChIKey: LXYDWPGIKXXMMG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.52, ALogP 3.86, HBA 4, HBD 1, PSA 62.4, QED 0.83
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 using VER-00045864 probe by fluorescence polarization assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 560.64, ALogP 2.41, HBA 9, HBD 3, PSA 163.48, QED 0.35
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccc(C(=O)OC)cc3)n2C)n(CCC)c1=O
InChIKey: FBZRBFBNBXZFAK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 384.44, ALogP 2.17, HBA 8, HBD 0, PSA 88.12, QED 0.61
Compound (SMILES): CC(=O)c1ccc2c(c1)c(CCC(=O)N1CCC(O)(Cc3ccccc3)CC1)c(-c1ccc(Cl)cc1)n2C
InChIKey: SYRAXCBZMYANMU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 529.08, ALogP 6.23, HBA 4, HBD 1, PSA 62.54, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)[nH]c3c(Cl)cc(Cl)cc23)CC1
InChIKey: YTPUEPLAPSDSRR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 542.89, ALogP 7.09, HBA 3, HBD 1, PSA 48.57, QED 0.28
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(CCC)c1=O
InChIKey: BRULSDYQESRVGY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 326.4, ALogP 2.38, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(C3CCCC3)n2C)n(C)c1=O
InChIKey: OPZSOXDVIPQMSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 262.31, ALogP 0.63, HBA 6, HBD 0, PSA 61.82, QED 0.76
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(-c3ccncc3)ccc21
InChIKey: AMWBDZUOJRHESG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 564.13, ALogP 7.09, HBA 4, HBD 1, PSA 58.36, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(C(C)N3CCCC3)[nH]2)c1
InChIKey: BRDXGAAIKJJGNB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.5, ALogP 3.64, HBA 4, HBD 1, PSA 62.4, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NO)C(=O)C(N)CNC(=O)OCc2ccccc2Br)cc1
InChIKey: VQPKNNQVCBPMFJ-NRWPOFLRSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 693.53, ALogP 2.07, HBA 11, HBD 4, PSA 195.82, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIKey: YQFZZIHZGQCWCQ-RUZDIDTESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-Proteinase (PCP)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 599.66, ALogP 3.59, HBA 9, HBD 3, PSA 152.73, QED 0.14
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCCC3c3ccccc3)[nH]2)c1
InChIKey: QIKNEDWYBRZNKC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.65, ALogP 5.99, HBA 4, HBD 1, PSA 62.4, QED 0.46
Compound (SMILES): CCCSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: RZTHAJGTOALPFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 329.39, ALogP 2.36, HBA 9, HBD 1, PSA 100.06, QED 0.57
Compound (SMILES): CC(=O)N1CCc2ccc(N(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)/C=C/c3ccccc3)cc21
InChIKey: UACUPFJPFIOIQB-HEHNFIMWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 515.68, ALogP 5.07, HBA 4, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): CC[C@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3ccccc3c2)c1
InChIKey: YOFHXPYZDXQNER-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase from mouse macrophage
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 382.43, ALogP 4.98, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): CCC1(c2cccc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1
InChIKey: JDKMNWTTYKETJR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase from human whole blood
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.48, ALogP 4.58, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(-c3ccco3)ccc21
InChIKey: VPVCVDNSGSGCQY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 553.1, ALogP 7.29, HBA 4, HBD 1, PSA 58.61, QED 0.23
Compound (SMILES): COc1ccc(B(O)O)cc1
InChIKey: VOAAEKKFGLPLLU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 151.96
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)[nH]c3ccc(OC(F)(F)F)cc23)CC1
InChIKey: INYRSRVWJHHQCB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 558, ALogP 6.68, HBA 4, HBD 1, PSA 57.8, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)[nH]c3cc(Cl)ccc23)CC1
InChIKey: XQDUWGMNQFZUNQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 508.45, ALogP 6.43, HBA 3, HBD 1, PSA 48.57, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccc(C(=O)O)cc3)n2C)n(C)c1=O
InChIKey: XMTBHFPDEWASSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 314.3, ALogP 0.34, HBA 7, HBD 1, PSA 99.12, QED 0.73
Compound (SMILES): COC(=O)c1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: HCDPJTLXCJRHIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 328.33, ALogP 0.42, HBA 8, HBD 0, PSA 88.12, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3c3ccccc3)[nH]2)c1
InChIKey: SUOCMIKXLFKQTH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 452.62, ALogP 5.6, HBA 4, HBD 1, PSA 62.4, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCOCC3)[nH]2)c1
InChIKey: YNJUKWRUPNSFLS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.47, ALogP 2.32, HBA 5, HBD 1, PSA 71.63, QED 0.85
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: SKDHZLVHBMCDJG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]- DPCPX binding at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 301.34, ALogP 1.58, HBA 9, HBD 1, PSA 100.06, QED 0.56
Compound (SMILES): CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccncc3)C3CCN(Cc4ccccc4)CC3)cc21
InChIKey: FVFPSYPKLMFTLA-JXMROGBWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards the NPY Y2 receptor
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.61, ALogP 4.7, HBA 4, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MLPOWHAMUPIMTC-XCQLYXDWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1715
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MQVPACXYSJDEHQ-TVASZCQJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 1626.89
Compound (SMILES): CCCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(CCC)c1=O
InChIKey: VAZMYOMAKIDPPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.46, ALogP 1.63, HBA 8, HBD 1, PSA 116.19, QED 0.62
Compound (SMILES): CC[C@@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3ccccc3c2)c1
InChIKey: YOFHXPYZDXQNER-QHCPKHFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase from mouse macrophage
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.43, ALogP 4.98, HBA 4, HBD 0, PSA 44.76, QED 0.54