lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2nc3ccccc3[nH]2)c(F)c1
InChIKey: TVKICWXLAKHHIB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 393.39, ALogP 4.91, HBA 4, HBD 2, PSA 67.01, QED 0.47
Compound (SMILES): COc1cc(C(=O)Nn2c(NCc3ccc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)nc3ccccc32)on1
InChIKey: XTKJELCTEADEMS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 591.96, ALogP 5.99, HBA 10, HBD 2, PSA 133.13, QED 0.22
Compound (SMILES): COc1cc(C(=O)Nn2c(NCc3ccc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)nc(C)c2C)on1
InChIKey: IOMRQKCYHOEINE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 569.96, ALogP 5.45, HBA 10, HBD 2, PSA 133.13, QED 0.25
Compound (SMILES): CC(C)(O)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIKey: ILQLITDRYFHAGM-NSISKUIASA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) by mobility shift assay
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 316.44, ALogP 4.01, HBA 2, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): CN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1)C1CCCCC1
InChIKey: SKGDBEJWKRHJAE-HUUCEWRRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.47, ALogP 0.92, HBA 5, HBD 3, PSA 89.87, QED 0.68
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: GQQFYTQVBCYHQX-IAGOWNOFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.49, ALogP -0.13, HBA 7, HBD 3, PSA 106, QED 0.59
Compound (SMILES): CN(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIKey: KTPYHCDQOGGTRF-NXEZZACHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 286.35, ALogP -0.78, HBA 5, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): COc1ccc2cc([C@@H](O)[C@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ZCAQYJBALMKXDC-BVZFJXPGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine reuptake at rat brain frontal cortex dopamine transporter
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 424.97, ALogP 4.74, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): COc1ccc2cc([C@H](O)[C@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ZCAQYJBALMKXDC-AVRWGWEMSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of [3H]norepinephrine reuptake at rat brain frontal cortex norepinephrine transporter
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 424.97, ALogP 4.74, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): COc1ccc2cc([C@H](O)[C@@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ZCAQYJBALMKXDC-IQGLISFBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine reuptake at rat brain frontal cortex dopamine transporter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.97, ALogP 4.74, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): COc1ccc2cc([C@@H](O)[C@@H](C)N3CCN(Cc4ccccc4)CC3)ccc2c1Cl
InChIKey: ZCAQYJBALMKXDC-CJAUYULYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of [3H]norepinephrine reuptake at rat brain frontal cortex norepinephrine transporter
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.97, ALogP 4.74, HBA 4, HBD 1, PSA 35.94, QED 0.62
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(N(C)C)CC4)CC3)c2)n[nH]c(=O)c1C
InChIKey: WAVBTKPDIZFGSX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 455.53, ALogP 1.5, HBA 5, HBD 1, PSA 89.61, QED 0.74
Compound (SMILES): CNC1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CCCC1
InChIKey: AIHVYRFQEKDZCU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 469.56, ALogP 1.93, HBA 5, HBD 2, PSA 98.4, QED 0.7
Compound (SMILES): CCNC1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CCCC1
InChIKey: PBYQOFSQYLTOIJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 483.59, ALogP 2.32, HBA 5, HBD 2, PSA 98.4, QED 0.66
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(NCC5CC5)CCCC4)CC3)c2)n[nH]c(=O)c1C
InChIKey: YYUOOHZAZQBJQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 509.63, ALogP 2.71, HBA 5, HBD 2, PSA 98.4, QED 0.6
Compound (SMILES): COc1ccc(OC)c(-c2nc(C(c3ccccc3)c3ccccc3)sc2CC(=O)O)c1
InChIKey: WDKJUWYFSCMORY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 > 105 nM (pChEMBL 6.979000091552734)
Descriptors: MW 445.54, ALogP 5.63, HBA 5, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccc(Cl)cc2)nc1-c1ccc(F)cc1
InChIKey: RAJBDMPVCAZUIO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.92, ALogP 6.41, HBA 3, HBD 1, PSA 50.19, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccc(F)c(F)c2)nc1-c1ccc(F)cc1
InChIKey: XCFLGUSGJLLMBZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.46, ALogP 6.03, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): COc1ccc(C(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: FONANTIGBWSYGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 433.5, ALogP 5.77, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: BTSJNBXEIPFXBK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 507.39, ALogP 3.99, HBA 4, HBD 1, PSA 77.89, QED 0.58
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(C(=O)C2CCCC2)CC1
InChIKey: RWGKTDIVOONWAN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 519.4, ALogP 4.14, HBA 4, HBD 1, PSA 77.89, QED 0.56
Compound (SMILES): O=C(c1ccccn1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: ILPILELZFOGZTC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 528.37, ALogP 3.66, HBA 5, HBD 1, PSA 90.78, QED 0.44
Compound (SMILES): O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: PFMUUSIECIASRE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 517.35, ALogP 2.99, HBA 5, HBD 2, PSA 106.57, QED 0.43
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1
InChIKey: DYKPYWVCIMAHOU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 374.85, ALogP 4.84, HBA 5, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(-c3ccccc3)cc2)c(CC(=O)O)s1
InChIKey: WDIBIILSOQYGOZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 416.5, ALogP 5.86, HBA 5, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1
InChIKey: PMKZKUMJZOODBM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.5, ALogP 5.98, HBA 6, HBD 2, PSA 80.68, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(Cl)cc2)nc1-c1ccc(F)cc1
InChIKey: VWHVOMNWBSTRIX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.81, ALogP 4.97, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(Cl)cc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: CWDZVERTSGXFFZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 420.92, ALogP 6.5, HBA 4, HBD 2, PSA 62.22, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: BWUASXBEWIUMRX-JYJNAYRXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 98600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 480.53, ALogP -1.23, HBA 8, HBD 8, PSA 224.6, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: VAIXJDVUSNCVHE-ULQDDVLXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.55, ALogP -0.84, HBA 8, HBD 8, PSA 224.6, QED 0.04
Compound (SMILES): Clc1ncn(C23CC4CC(CC(C4)C2)C3)n1
InChIKey: XVZCJDUIUBSIKJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 237.73, ALogP 2.86, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): c1nnn(C23CC4CC(CC(C4)C2)C3)n1
InChIKey: WMSFTGQGTAXLND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.28, ALogP 1.6, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): Cc1nnn(C23CC4CC(CC(C4)C2)C3)n1
InChIKey: CRGPKZFJIJYPAB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.3, ALogP 1.91, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): COc1cc(C(=O)Nn2ccnc2NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)on1
InChIKey: OVLYSGJFZUVROA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 541.9, ALogP 4.83, HBA 10, HBD 2, PSA 133.13, QED 0.28
Compound (SMILES): COc1cc(C(=O)Nc2c[nH]nc2NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)on1
InChIKey: CKDCETIXLNSACD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 541.9, ALogP 5.23, HBA 9, HBD 3, PSA 143.99, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIKey: SGWJFPIILMLPGR-HZPDHXFCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 362.45, ALogP 0.79, HBA 5, HBD 3, PSA 89.87, QED 0.65
Compound (SMILES): CN(CCc1ccccc1)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIKey: CIDXMLVRAFPLQG-IAGOWNOFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.48, ALogP 0.83, HBA 5, HBD 3, PSA 89.87, QED 0.6
Compound (SMILES): CN(Cc1ccco1)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIKey: QUXVCXBSAQVHTE-ZIAGYGMSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 352.41, ALogP 0.38, HBA 6, HBD 3, PSA 103.01, QED 0.64
Compound (SMILES): CN(Cc1cccnc1)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIKey: MCDYFPXMMMPQQB-HUUCEWRRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 363.44, ALogP 0.18, HBA 6, HBD 3, PSA 102.76, QED 0.62
Compound (SMILES): C[C@@H](c1ccccc1)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIKey: CJFNWYWHGOFDCX-IAOVAPTHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 376.48, ALogP 1.35, HBA 5, HBD 3, PSA 89.87, QED 0.65
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(N5CCCC5)CCCC4)CC3)c2)n[nH]c(=O)c1C
InChIKey: RGBUEKBEKGTQBO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 509.63, ALogP 2.81, HBA 5, HBD 1, PSA 89.61, QED 0.67
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(Nc5ccccc5)CCCC4)CC3)c2)n[nH]c(=O)c1C
InChIKey: JBRLKAQINFPJGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 531.63, ALogP 3.83, HBA 5, HBD 2, PSA 98.4, QED 0.5
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(NCC5CC5)CCCCC4)CC3)c2)n[nH]c(=O)c1C
InChIKey: YDLDPHUTWRACHD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 523.65, ALogP 3.1, HBA 5, HBD 2, PSA 98.4, QED 0.58
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccc(O)cc2)nc1-c1ccc(F)cc1
InChIKey: IIMVGFRDUDAYTR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 419.48, ALogP 5.46, HBA 4, HBD 2, PSA 70.42, QED 0.44
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: ZOTGQGLOXKIJDG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 463.53, ALogP 5.77, HBA 5, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIKey: QNEMKHXNYQDLAU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 439.46, ALogP 6.03, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: VRLVQIAKWWEZRU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 439.46, ALogP 6.03, HBA 3, HBD 1, PSA 50.19, QED 0.4
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: KRVUNMSOWZKYTH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 515.39, ALogP 2.77, HBA 5, HBD 1, PSA 94.96, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: FDIOVXDYQPWXIW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 530.41, ALogP 2.23, HBA 5, HBD 1, PSA 98.2, QED 0.55
Compound (SMILES): CN(C)C(=O)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: WIQFRYIFXQVNDT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.36, ALogP 2.04, HBA 5, HBD 1, PSA 98.2, QED 0.53
Compound (SMILES): CN(C)CC(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: URRPAFUDRLDWED-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.38, ALogP 2.51, HBA 5, HBD 1, PSA 81.13, QED 0.57
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(C(F)(F)F)cc2)nc1-c1ccc(Cl)cc1
InChIKey: MWFNGBNNKZYXKV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.82, ALogP 5.85, HBA 4, HBD 2, PSA 62.22, QED 0.55
Compound (SMILES): CC(C)c1ccc(Nc2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIKey: QZJLUZYDXWCBAC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.9, ALogP 5.96, HBA 4, HBD 2, PSA 62.22, QED 0.55
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIKey: BPUWQRCMZAGKIU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 358.85, ALogP 5.14, HBA 4, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1
InChIKey: IRMIRJNDEISCCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.4, ALogP 4.19, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: DFCMQNJBQNIEHU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.48, ALogP 5.97, HBA 5, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): N=C(NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)NO)N[N+](=O)[O-]
InChIKey: MERBYHIQINGLJP-SRVKXCTJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 428.45, ALogP -2.19, HBA 8, HBD 7, PSA 201.82, QED 0.05
Compound (SMILES): COc1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO)cc1
InChIKey: QHCIIJUTJLVXGC-GWCFXTLKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 439.43, ALogP -1.11, HBA 8, HBD 7, PSA 207.81, QED 0.06
Compound (SMILES): C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: BFONLFXAGOPXCU-UFBFGSQYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 478.29, ALogP 0.19, HBA 7, HBD 7, PSA 198.58, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1I)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: JIQLEEAXRQLCRD-KBPBESRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 563.35, ALogP 0.12, HBA 7, HBD 7, PSA 198.58, QED 0.04
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCNCC3)c2)cc1OC
InChIKey: ULXYUIOTBNWJFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1OC
InChIKey: NCJPTEBNRKVZEU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1OC
InChIKey: XAAZBMINIBYRPX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cccn2)cc1
InChIKey: WOXAPYHMWSRUHR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.46, ALogP 4.43, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccnc2)cc1
InChIKey: CGVPWFIJGMBNPP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.46, ALogP 4.43, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)O)c2)cc1
InChIKey: JAUJHCHJPXIISU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 371.48, ALogP 4.74, HBA 4, HBD 1, PSA 68.53, QED 0.52
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)O)n2)cc1
InChIKey: JVXSQOAKSYVQIK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 372.46, ALogP 4.13, HBA 5, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): c1nnnn1C12CC3CC(CC(C3)C1)C2
InChIKey: KFQREURXCYHWIC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 204.28, ALogP 1.6, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): COc1cc(C(=O)Nc2nonc2NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)on1
InChIKey: WEVILATZZMPFBJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 543.87, ALogP 4.89, HBA 11, HBD 2, PSA 154.23, QED 0.27
Compound (SMILES): CC(=O)Nn1ccnc1NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F
InChIKey: QEENDZGDEQEHBS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 458.86, ALogP 4.54, HBA 7, HBD 2, PSA 97.87, QED 0.44
Compound (SMILES): CC(=O)Nn1c(Cl)cnc1NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F
InChIKey: JKJGGOWHFPCMOD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 493.3, ALogP 5.2, HBA 7, HBD 2, PSA 97.87, QED 0.38
Compound (SMILES): C[C@H](c1ccccc1)N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1
InChIKey: CJFNWYWHGOFDCX-KBRIMQKVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 376.48, ALogP 1.35, HBA 5, HBD 3, PSA 89.87, QED 0.65
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCCC1c1ccccc1
InChIKey: CJECZLMWLDBDOZ-OMKBGSMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 402.52, ALogP 1.88, HBA 5, HBD 3, PSA 89.87, QED 0.66
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: YOFBZNUFKLZQNH-UKKPGEIXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 388.49, ALogP 1.49, HBA 5, HBD 3, PSA 89.87, QED 0.67
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1
InChIKey: YOFBZNUFKLZQNH-KZNAEPCWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.49, ALogP 1.49, HBA 5, HBD 3, PSA 89.87, QED 0.67
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1c1ccccc1
InChIKey: YOFBZNUFKLZQNH-RCCFBDPRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 388.49, ALogP 1.49, HBA 5, HBD 3, PSA 89.87, QED 0.67
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(NCC5CC5)CCC4)CC3)c2)n[nH]c(=O)c1C
InChIKey: FEUHRBBJDRJRJT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 495.6, ALogP 2.32, HBA 5, HBD 2, PSA 98.4, QED 0.61
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(C)CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: NLDJQNDOIRHNPD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 455.53, ALogP 1.54, HBA 5, HBD 2, PSA 98.4, QED 0.73
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@]4(C)CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: NLDJQNDOIRHNPD-DEOSSOPVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 455.53, ALogP 1.54, HBA 5, HBD 2, PSA 98.4, QED 0.73
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: NLDJQNDOIRHNPD-XMMPIXPASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 455.53, ALogP 1.54, HBA 5, HBD 2, PSA 98.4, QED 0.73
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)c(F)c1
InChIKey: PMKHRUSPKPZZRI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 457.45, ALogP 6.17, HBA 3, HBD 1, PSA 50.19, QED 0.35
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cc(F)cc(F)c1
InChIKey: VPOKZKUDYZIVLB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 457.45, ALogP 6.17, HBA 3, HBD 1, PSA 50.19, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cc1
InChIKey: QTNIZOOHDUITAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.48, ALogP 5.77, HBA 4, HBD 1, PSA 73.98, QED 0.41
Compound (SMILES): N#Cc1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1
InChIKey: KVCRJXXYQIMWOL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.48, ALogP 5.77, HBA 4, HBD 1, PSA 73.98, QED 0.41
Compound (SMILES): CN(C)C(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: KOXUSQYCBSKEKW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 536.44, ALogP 3.29, HBA 5, HBD 1, PSA 81.13, QED 0.54
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cccnc2)CC1
InChIKey: ANYJNHMAMLLSCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.36, ALogP 4.02, HBA 5, HBD 1, PSA 73.71, QED 0.46
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: RYGUYLPUSPBYMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 551.41, ALogP 4.57, HBA 6, HBD 1, PSA 86.6, QED 0.35
Compound (SMILES): CNC1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: SPDWBQPBSXORQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 451.33, ALogP 3.49, HBA 4, HBD 2, PSA 69.61, QED 0.64
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(F)cc2)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: GFQJYXYFAJFJEB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 420.47, ALogP 6.11, HBA 5, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2F)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: MEKOPPMKAFJRKX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.47, ALogP 6.11, HBA 5, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2Cl)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: LXBXZSFSKQMEIJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.92, ALogP 6.63, HBA 5, HBD 2, PSA 71.45, QED 0.34
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc3ccccc3c2)nc1-c1ccc(Br)cc1
InChIKey: QODMXQCSKJTSSP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.33, ALogP 6.1, HBA 4, HBD 2, PSA 62.22, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: XWTJFHFTZVAERF-GJZGRUSLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 485.93, ALogP 0.56, HBA 7, HBD 7, PSA 198.58, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: WNQOMXRKQKUNBB-GJZGRUSLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 520.37, ALogP 1.21, HBA 7, HBD 7, PSA 198.58, QED 0.05
Compound (SMILES): N=C(NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)NO)N[N+](=O)[O-]
InChIKey: QZVYFTYMHSJCNF-ROUUACIJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 485.5, ALogP 0.1, HBA 7, HBD 7, PSA 198.58, QED 0.05
Compound (SMILES): N=C(NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl)C(=O)NO)N[N+](=O)[O-]
InChIKey: NZIVDBVRAKALAB-ROUUACIJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 554.39, ALogP 1.41, HBA 7, HBD 7, PSA 198.58, QED 0.05
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC
InChIKey: RUVNTEGYLMYXCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 3.87, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC
InChIKey: MMRPIWYTUYGTFQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by IMAP assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 447.54, ALogP 3.95, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CO)cc3)c2)cc1OC
InChIKey: OKHVXBABEFQOCR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.47, ALogP 3.38, HBA 5, HBD 3, PSA 96.89, QED 0.52
Compound (SMILES): CN1CC[C@@]2(CCc3ccccc3)c3cccc(O)c3O[C@H]2C1
InChIKey: CIESHICMRNAHPS-ICSRJNTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 309.41, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): CC[C@@]12CCN(C)C[C@@H]1Oc1c(O)cccc12
InChIKey: PXMBJVPQIBOFTL-JSGCOSHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: MICVDZKNTJYUNK-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)cn2)cc1
InChIKey: NGRUSZMAKXRDHP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.46, ALogP 4.13, HBA 5, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nccc2C(=O)O)cc1
InChIKey: KEGONWKAXQWMPR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.46, ALogP 4.13, HBA 5, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cnc(C(=O)O)c2)cc1
InChIKey: FKDOIKNFLOUWRC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.46, ALogP 4.13, HBA 5, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cncc2C(=O)O)cc1
InChIKey: FQFDALRGINHAQJ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.46, ALogP 4.13, HBA 5, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccccc32)cc1
InChIKey: RRVPLNYPDKQKAN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.52, ALogP 5.59, HBA 4, HBD 0, PSA 44.12, QED 0.39
Compound (SMILES): CC(=O)Nc1nonc1NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F
InChIKey: RXSKTOCBAVDVMI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 460.83, ALogP 4.6, HBA 8, HBD 2, PSA 118.97, QED 0.43
Compound (SMILES): CC(=O)Nc1nsnc1NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F
InChIKey: HVMKKCTYPYKBAN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 476.9, ALogP 5.07, HBA 8, HBD 2, PSA 105.83, QED 0.4
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC(c2ccccc2)C1
InChIKey: MXXIVLDAVSWDON-HSFDIDPMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 388.49, ALogP 1.14, HBA 5, HBD 3, PSA 89.87, QED 0.66
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1
InChIKey: GFBPBUYOHJVQEQ-IAGOWNOFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 374.46, ALogP 0.71, HBA 5, HBD 3, PSA 89.87, QED 0.69
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
InChIKey: JSIXTKHHAJBPQT-HZPDHXFCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 360.44, ALogP 0.67, HBA 5, HBD 3, PSA 89.87, QED 0.71
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccn1
InChIKey: FHGPIBDBYLIJQI-YJEKIOLLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 389.48, ALogP 0.89, HBA 6, HBD 3, PSA 102.76, QED 0.65
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1nccs1
InChIKey: FDHFCQQIUWNICS-ILMHWDKJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 395.51, ALogP 0.95, HBA 7, HBD 3, PSA 102.76, QED 0.65
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@H]4CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: ZBDIRHOICWZSET-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 441.51, ALogP 1.15, HBA 5, HBD 2, PSA 98.4, QED 0.74
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@H]4CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: ZBDIRHOICWZSET-LJQANCHMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 441.51, ALogP 1.15, HBA 5, HBD 2, PSA 98.4, QED 0.74
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4(C)CCCO4)CC3)c2)n[nH]c(=O)c1C
InChIKey: NKATWYYGJVSWOO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 456.52, ALogP 1.97, HBA 5, HBD 1, PSA 95.6, QED 0.76