lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FIPYJDOEJWQULW-XJFFXRDASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.57, ALogP 4.73, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FIPYJDOEJWQULW-VGQIUGRMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 427.57, ALogP 4.73, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): NC(CCCCCCCCCCc1ccccc1)CCP(=O)(O)O
InChIKey: KARRQFDDSYYFAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.46, ALogP 4.64, HBA 2, HBD 3, PSA 83.55, QED 0.34
Compound (SMILES): COC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OICNDPFYFJKIKF-DVLGFBQHSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 467.63, ALogP 5.34, HBA 4, HBD 1, PSA 72.47, QED 0.29
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nnc(S)n3C)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: BBVKRFLTWSCENW-MHYOEGMOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 591.64, ALogP 0.68, HBA 12, HBD 6, PSA 201.53, QED 0.16
Compound (SMILES): C=C(CC[C@]12O[C@H](c3csc(C)n3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: IJXGKMCVPKEJAK-WYTJEVSJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 2875 nM (pChEMBL 5.539999961853027)
Descriptors: MW 575.64, ALogP 2.03, HBA 10, HBD 5, PSA 183.71, QED 0.25
Compound (SMILES): COc1c(-c2ccco2)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QMTSFMDPFYQGDZ-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 4.71, HBA 3, HBD 0, PSA 25.61, QED 0.68
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCCCC2
InChIKey: MOYCAFZXXXJGSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 226.32, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1
InChIKey: YSGIODIQUSMWDZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 498.7, ALogP 7.63, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)O
InChIKey: LOVYDWZWMHVHLJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-alpha (PPAR alpha)
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.42, ALogP 3.71, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): O=C(CN1CCC(NS(=O)(=O)c2ccccc2)CC1)NC1CCc2cc(F)ccc2C1Cc1cccnc1
InChIKey: AIUQNVGODUWATC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.67, ALogP 3.42, HBA 5, HBD 2, PSA 91.4, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: ATTZUIWVKJIUFV-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding by surface plasmon resonance
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 709.74, ALogP 2.29, HBA 7, HBD 7, PSA 226.25, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2c(O)ccc3ccccc23)CCCCC1
InChIKey: CXODOSYKGYEMEC-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 725.74, ALogP 1.99, HBA 8, HBD 8, PSA 246.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: VXWBXLGFPCBMJZ-KUMVYFBMSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1116.04
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: XAXXJPBYTOJSPV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 540.78, ALogP 9.07, HBA 3, HBD 3, PSA 69.81, QED 0.12
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(CC(=O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: MNNBOBOXKZOXSF-JSOSNVBQSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against Growth factor receptor bound protein 2 in MDA-MB-453 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 671.79, ALogP 2.44, HBA 6, HBD 6, PSA 196.79, QED 0.13
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(F)cc34)[C@@H]1C2
InChIKey: BELXZBLLLPZNRW-MFJOXFORSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 443.58, ALogP 6.02, HBA 3, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@@H]1C2
InChIKey: ZXBHFWFKSIYJEK-MFJOXFORSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 441.59, ALogP 5.59, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccccc34)[C@@H]1C2
InChIKey: FLLSTOWANOUPLX-JCMHDSIZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 425.59, ALogP 5.88, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QRNLEHORTSJWGY-NCSQYGPNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 674.74, ALogP 3.16, HBA 10, HBD 5, PSA 214.19, QED 0.09
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nnn(C)n3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: QPGXNLILYZGVFK-HJCGNFHPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 560.56, ALogP -0.21, HBA 12, HBD 5, PSA 214.42, QED 0.23
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: OTAVQVGDKQYPNZ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 444.58, ALogP 3.47, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OC
InChIKey: AXAGGQQXMQHIFF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 387.46, ALogP 4.09, HBA 4, HBD 3, PSA 88.02, QED 0.31
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KMXCIZAXKYOILP-VAIKXJNYSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1007.11
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCCC2
InChIKey: GOXLVSZAUDIXPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 212.3, ALogP 3.09, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CC12CCC(c3c1nc1ccccc1c3N)C2(C)C
InChIKey: KPUIFTXPWPFNOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 252.36, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): Fc1ccc(OCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: GHQBNTNSLQFLLN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 350.44, ALogP 4.84, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): COc1c(I)cc(CC2CN=C(N)N=C2N)cc1I
InChIKey: LOXXCSKZRMHKJH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 484.08, ALogP 1.75, HBA 5, HBD 2, PSA 85.99, QED 0.64
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C(C)N
InChIKey: JZWQQSJMOZMVFS-OTZYVQGASA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required to inhibit of N-methyl-D-aspartic acid (NMDA) receptor produced by oocytes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 260.38, ALogP 2.16, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: UUCPSPVEDZDFNM-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 428.58, ALogP 4.5, HBA 5, HBD 2, PSA 61.77, QED 0.43
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)c(OC)c1-3
InChIKey: VFZQJEHONJLING-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 441.47, ALogP 4.46, HBA 5, HBD 0, PSA 55.84, QED 0.51
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2C(=O)N1
InChIKey: CBKJSJWXGPQNEA-MYJWUSKBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Compound was evaluated for inhibitory activity towards human calpain I isomer 1
Measurement: IC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.36, ALogP 1.27, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1C
InChIKey: XLYRJDQGVYBNRH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 371.46, ALogP 4.39, HBA 3, HBD 3, PSA 78.79, QED 0.33
Compound (SMILES): NC1=NCC(Cc2cccc(OCc3ccccc3)c2)C(N)=N1
InChIKey: SUEPAWIBYITKPY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 308.38, ALogP 2.11, HBA 5, HBD 2, PSA 85.99, QED 0.89
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC
InChIKey: KTGJZMREBBXYEK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.73, ALogP 7.62, HBA 3, HBD 2, PSA 61.02, QED 0.17
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NCCC
InChIKey: ZNCZNPQDYUXVRR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.79, ALogP 8.4, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C
InChIKey: RDHBMHSNHWJBEJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.79, ALogP 8.4, HBA 3, HBD 2, PSA 61.02, QED 0.15
Compound (SMILES): Cc1c(NC(=O)N2CCOCC2)cc(C)c2c1c1ccccc1n2C(C)C
InChIKey: NPVSYVVVVTWGIO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.48, ALogP 4.86, HBA 3, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): CCn1c2ccccc2c2c(NC(=O)CCc3ccncc3)cccc21
InChIKey: CIPLXHNAONEVNM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 4.78, HBA 3, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(OCC(=O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: JDPYMLPVGSMNKO-JSOSNVBQSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against Growth factor receptor bound protein 2 in MDA-MB-453 cells
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 687.79, ALogP 2.28, HBA 7, HBD 6, PSA 206.02, QED 0.12
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](Cc2ccc(CC(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: XYXSUXVWOJXCIE-WDYNHAJCSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against Growth factor receptor bound protein 2 in MDA-MB-453 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 701.78, ALogP 1.51, HBA 7, HBD 7, PSA 234.09, QED 0.08
Compound (SMILES): c1ccc(OCCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: NEAVYIKGAQRZEX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 346.47, ALogP 5.09, HBA 2, HBD 1, PSA 28.26, QED 0.63
Compound (SMILES): c1ccc(OCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: JSTVGIPYYFTPBE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 332.45, ALogP 4.7, HBA 2, HBD 1, PSA 28.26, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(CC2CN=C(N)N=C2N)cc1[N+](=O)[O-]
InChIKey: NADBPOSSPVEVKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 304.31, ALogP 0.4, HBA 7, HBD 3, PSA 149, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cc(C(=O)O)ccc4C)o3)C2=O)cc1
InChIKey: DJLYAVHOIIDIDW-MTJSOVHGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for p56 Lck tyrosine kinase SH2 domain binding to C-terminal ITAM2 phosphopeptide
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 476.51, ALogP 4.94, HBA 6, HBD 2, PSA 116.92, QED 0.48
Compound (SMILES): c1cc2[nH]cc(CCN3CCCCC3)c2cc1-n1cnnc1
InChIKey: SHPKDICOZRAQSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.39, ALogP 2.78, HBA 4, HBD 1, PSA 49.74, QED 0.8
Compound (SMILES): CCc1ccc2c(c1OC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PDGILEDXASXMHL-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 293.41, ALogP 4.01, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(-c2ccccc2)c(O)c1-3
InChIKey: VEPWAMNFYDUZFF-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro affinity at 5-hydroxytryptamine 1A receptor of rat hippocampus by [3H]8-OH-DPAT displacement.
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.43, ALogP 4.81, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)OC
InChIKey: ULSSWORINRDNHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-alpha (PPAR alpha)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.45, ALogP 3.8, HBA 6, HBD 0, PSA 71.06, QED 0.3
Compound (SMILES): CCCCCCCN(CCCCCS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: RFRIRSXQJRKHGG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 622.78, ALogP 8.47, HBA 4, HBD 2, PSA 95.16, QED 0.12
Compound (SMILES): CCCCCCCOc1ccc(CC2CN=C(N)N=C2N)cc1
InChIKey: IMVZCVLYKODILU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.45, ALogP 2.88, HBA 5, HBD 2, PSA 85.99, QED 0.69
Compound (SMILES): CS(=O)(=O)Oc1ccc(CC2CN=C(N)N=C2N)cc1
InChIKey: BAZGOWDIOHAUFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 296.35, ALogP -0.13, HBA 7, HBD 2, PSA 120.13, QED 0.75
Compound (SMILES): NC1=NCC(Cc2ccc(OCc3ccccc3)cc2)C(N)=N1
InChIKey: ONRBLCNQZMSPEW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 308.39, ALogP 2.11, HBA 5, HBD 2, PSA 85.99, QED 0.89
Compound (SMILES): Cc1cc(C)cc(CC2CN=C(N)N=C2N)c1
InChIKey: YGKDNGJMFQUDQL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 230.31, ALogP 1.15, HBA 4, HBD 2, PSA 76.76, QED 0.8
Compound (SMILES): CCCOc1cc(CC2CN=C(N)N=C2N)cc(OCCC)c1
InChIKey: HPNCAZXFCHZMRO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 318.42, ALogP 2.11, HBA 6, HBD 2, PSA 95.22, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC(=O)Nc2ccccc2)ccc1O
InChIKey: DRVAACUBRUSGJP-INIZCTEOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 379.44, ALogP 1.03, HBA 6, HBD 5, PSA 127.76, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCCc1ccccc1
InChIKey: BNTHWNGMGSQUFW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 610.77, ALogP 9.45, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCc1ccccc1
InChIKey: ZFRZREQGQPAZMM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 596.75, ALogP 9.06, HBA 3, HBD 2, PSA 61.02, QED 0.11
Compound (SMILES): c1ccc(COC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: HQTKJKBMUWZMCC-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 401.51, ALogP 3.83, HBA 5, HBD 1, PSA 58.97, QED 0.49
Compound (SMILES): CS(=O)(=O)NC(COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LFXDKGYPGBYESW-OYKVQYDMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against calpain-I
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.49, ALogP 1.05, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): COC1=C(C(=O)N[C@H](C=O)Cc2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIKey: JLQJPHGAXGVRMI-HNNXBMFYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 400.46, ALogP 1.56, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)=Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: RWTOGVAROQPURD-INIZCTEOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.47, ALogP 1.36, HBA 6, HBD 1, PSA 102.01, QED 0.72
Compound (SMILES): CCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: KUOMYSKEBPYIAO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 480.38, ALogP 5.24, HBA 4, HBD 3, PSA 88.02, QED 0.22
Compound (SMILES): C[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-SPYBWZPUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(/C=C\c2cccs2)cc2c1OCC2(C)C
InChIKey: CVHYSZGLJBKYOG-HJWRWDBZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.48, ALogP 5.89, HBA 2, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: DTIGTHXBZCFSQT-GOTSBHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.01, ALogP 3.43, HBA 7, HBD 5, PSA 136.99, QED 0.26
Compound (SMILES): Cn1cccc1C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: ZAEMKGJZZJJJLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 311.43, ALogP 4.22, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)N2CCCCC2)cc1
InChIKey: XKHRGELQAUGNAB-VXKWHMMOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 477.58, ALogP 2.15, HBA 7, HBD 4, PSA 128.2, QED 0.41
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)CN(O)C=O
InChIKey: MPMRMCPMVCKAFF-NSHDSACASA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 236.27, ALogP 0.44, HBA 3, HBD 2, PSA 69.64, QED 0.43
Compound (SMILES): COC(=O)[C@@H](CC(C)C)N(O)C=O
InChIKey: FTEHHZHMJXVSIF-SSDOTTSWSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 189.21, ALogP 0.42, HBA 4, HBD 1, PSA 66.84, QED 0.29
Compound (SMILES): COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)NC2CCCCC2)cc1
InChIKey: XFTWEVMSQCRDSF-GOTSBHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 491.61, ALogP 2.59, HBA 7, HBD 5, PSA 136.99, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: WOSWFZJSUXFRDV-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding in MDA-MB-453 human breast carcinoma cell lysates
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 629.76, ALogP 2.52, HBA 6, HBD 6, PSA 179.72, QED 0.15
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nnn[nH]3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: JQXQCJCYFVVVLS-NCSQYGPNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 698.77, ALogP 2.96, HBA 12, HBD 5, PSA 231.35, QED 0.09
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C(N)C(N)=O
InChIKey: CSQILNLRNTYHFO-GMRULEOSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of Serotonin transporter in cerebral cortical synaptic membrane of rats using [3H]paroxetine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 0.63, HBA 3, HBD 2, PSA 89.42, QED 0.8
Compound (SMILES): Nc1cccc(CN2C(=O)N(C3CCCC3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: OHWAQALVSGFTOH-XAZDILKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 499.66, ALogP 4.39, HBA 4, HBD 3, PSA 90.03, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(C(=O)NC2CC2)cc2c1OCC2(C)C
InChIKey: DARUDEIEANYQOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 287.4, ALogP 3.55, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@H](N)CC1(c1cccc(O)c1)C2
InChIKey: DBPFGWTUHBQYTM-LGZXGLGHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human cloned kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP[gammaS] binding
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)ccc1OS(C)(=O)=O
InChIKey: DPODCKRRIYULHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 326.38, ALogP -0.12, HBA 8, HBD 2, PSA 129.36, QED 0.73
Compound (SMILES): Cc1ccc(Cc2cncc(O)c2)cc1S(=O)(=O)O
InChIKey: SFGZPWOHNSNBLT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 279.32, ALogP 1.93, HBA 4, HBD 2, PSA 87.49, QED 0.84
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)OC)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WOSIUNHTBBQDCM-NIDUXFIOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 688.77, ALogP 3.25, HBA 11, HBD 4, PSA 203.19, QED 0.11
Compound (SMILES): O=C(c1cccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: ZXARNOMYATZGQP-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.51, ALogP 3.72, HBA 5, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C=C1/C[C@@](CO)(COC(C)=O)OC1=O
InChIKey: HRDMQXHVDZIOGQ-SQDYMIEOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of phorbol 12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.63, ALogP 6.19, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): O=C(c1nc2ccccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: BFLXWADMOLPRJX-VXKWHMMOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 459.55, ALogP 4.02, HBA 5, HBD 0, PSA 83.72, QED 0.5
Compound (SMILES): O=C(c1ncc[nH]1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: IAIUUZOKWHEOBW-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.5, ALogP 2.6, HBA 4, HBD 1, PSA 86.37, QED 0.71
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: QBPALYJSSCSGPL-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.48, ALogP 0.93, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCCc1c-2nc2ccccc2c1N
InChIKey: CNACZOSGTBZLLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase, isolated from rat brain.
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 290.37, ALogP 3.98, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CCC2
InChIKey: OGJOZPSURDGIJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 260.34, ALogP 3.97, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): NC1=NCC(Cc2cccc(I)c2)C(N)=N1
InChIKey: NRJXHKNAIVZNNA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 328.16, ALogP 1.14, HBA 4, HBD 2, PSA 76.76, QED 0.8
Compound (SMILES): NC1=NCC(Cc2cccc(Br)c2)C(N)=N1
InChIKey: FVXIRPQMUGBGDT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 281.16, ALogP 1.29, HBA 4, HBD 2, PSA 76.76, QED 0.86
Compound (SMILES): CCC(C)CCN1C(=O)N(CCC(C)CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: WTIUBSYWCRBCDS-RNKQMKKOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 494.72, ALogP 5.54, HBA 3, HBD 2, PSA 64.01, QED 0.41
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCCC1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-BZEOVNSFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): CC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: ZUZHAPXKYPLQLC-ABAIWWIYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human Matrix metalloprotease-9
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.41, ALogP 0.86, HBA 4, HBD 5, PSA 123.32, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Cc1ccccc1
InChIKey: OMDJHYREGYTWHQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 582.72, ALogP 9.02, HBA 3, HBD 2, PSA 61.02, QED 0.11
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccccc3)nc3nc(N)ccn23)n1)c1ccccc1
InChIKey: KFEQXUZWOONGQK-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.48, ALogP 4.61, HBA 7, HBD 2, PSA 94.02, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)OC(C(=O)N[C@H](C=O)CC(C)C)C2
InChIKey: WNKKULCLANCVRP-SFVWDYPZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.44, ALogP 1.06, HBA 7, HBD 1, PSA 108, QED 0.55
Compound (SMILES): O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12
InChIKey: AFYNADDZULBEJA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.33, ALogP 3.85, HBA 4, HBD 2, PSA 100.38, QED 0.59
Compound (SMILES): C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(O)c(O)c1O
InChIKey: GJPJUKYQGUSUOO-PXNMLYILSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.29, ALogP 2.34, HBA 6, HBD 5, PSA 122.38, QED 0.34
Compound (SMILES): O=C(NCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(F)cc1F
InChIKey: NBXPABCRKXOEDO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.6, ALogP 7.11, HBA 3, HBD 3, PSA 69.81, QED 0.16
Compound (SMILES): NC1=NCC(Cc2cccc(Cl)c2)C(N)=N1
InChIKey: NSFQURBMDUNXNO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 236.71, ALogP 1.18, HBA 4, HBD 2, PSA 76.76, QED 0.81
Compound (SMILES): NC(=O)COc1cccc(CC2CN=C(N)N=C2N)c1
InChIKey: YOQRIBLPMWWYIV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 275.31, ALogP -0.61, HBA 6, HBD 3, PSA 129.08, QED 0.66
Compound (SMILES): CCN(C)C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: BMGAUIUJEJQJTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.42, ALogP 3.75, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(Oc3ccccc3)c2)cc1
InChIKey: GCSXRBNJMWEMSV-SMCANUKXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 591.69, ALogP 4.74, HBA 8, HBD 5, PSA 146.22, QED 0.15
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C(N)C(=O)OC
InChIKey: NGJURBCGABDFKD-BHVXPOTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of Serotonin transporter in cerebral cortical synaptic membrane of rats using [3H]paroxetine
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.39, ALogP 1.31, HBA 4, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): CC(=O)n1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21
InChIKey: BLJIZWQCQUDUGF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 357.41, ALogP 4.42, HBA 4, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): NC(Cc1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: ARXFMTURSPNMGH-UHFFFAOYSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against Growth factor receptor bound protein 2 in MDA-MB-453 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.23, ALogP 0.1, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2OC)cc1
InChIKey: FMIAVEUDQQPCOV-OZXSUGGESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 529.62, ALogP 2.96, HBA 8, HBD 5, PSA 146.22, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](N)c1ccccc1)C(=O)O
InChIKey: NCJYNTULOJIUPY-NWVWQQAFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Compound was evaluated for inhibition of enkephalin degrading enzyme, neutral endopeptidase (NEP)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.5, ALogP 4.03, HBA 4, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): C=C(CC[C@]12O[C@H](c3nnc(NC)o3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ILSADTQJYDGWPO-MHYOEGMOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro for inhibitory activity against Squalene synthase in rat
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 575.57, ALogP 0.69, HBA 12, HBD 6, PSA 221.77, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FYYVMJCWFIRJQB-VWVOTPFLSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1035.16
Compound (SMILES): C[C@@H](Nc1nccc(-c2c(-c3ccccc3)nc3nc(N)ccn23)n1)c1ccccc1
InChIKey: KFEQXUZWOONGQK-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 407.48, ALogP 4.61, HBA 7, HBD 2, PSA 94.02, QED 0.44
Compound (SMILES): COc1nccc(-c2c(-c3ccccc3)nc3nc(N)ccn23)n1
InChIKey: YGBTVRUWFYRCNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 318.34, ALogP 2.44, HBA 7, HBD 1, PSA 91.22, QED 0.62
Compound (SMILES): NC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)O
InChIKey: MHWIEYHQINRSIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-alpha (PPAR alpha)
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.43, ALogP 2.23, HBA 5, HBD 3, PSA 110.88, QED 0.45
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)C1=NS(=O)(=O)c2ccccc2N1
InChIKey: XYABDANVMWFRCN-ZDUSSCGKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 357.39, ALogP 1.13, HBA 5, HBD 2, PSA 104.7, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)OC(C(=O)N[C@H](C=O)Cc1ccccc1)C2
InChIKey: LQRZTYSMBCPWTG-BUSXIPJBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 419.46, ALogP 1.26, HBA 7, HBD 1, PSA 108, QED 0.53
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCN=C(N)N)CC1(c1cccc(O)c1)C2
InChIKey: CANLYCCFEOWQDM-ZUHYHGIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from Opioid receptor mu 1 of rat brain
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 463.63, ALogP 2.53, HBA 4, HBD 4, PSA 116.97, QED 0.35
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)ccc1O
InChIKey: AEVQGDTWXFVBNY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 248.29, ALogP 0.24, HBA 6, HBD 3, PSA 106.22, QED 0.71