lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H]1CSCCC(N)=N1
InChIKey: SWOQAUBWIBZBLQ-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 172.3, ALogP 1.65, HBA 3, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): COc1cccc(C2=CCN(CCCc3nc(O)c4ccccc4n3)CC2)c1
InChIKey: WIORSGRRRUPEHT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.47, ALogP 4.07, HBA 5, HBD 1, PSA 58.48, QED 0.7
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)CCc4ccc(OC)cc4)ccc3n2)CC1
InChIKey: WKMSGMMIFOIUKL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.57, ALogP 4.27, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CCCCCN1CCC2=C(CCc3ccccc32)C1
InChIKey: QZMIWIIPIKRKBL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards dopamine D3 receptor in ventral striatal membranes of sprague-dawley rat brain by using [3H]-PD 128907 as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 255.41, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCC[C@@H]1CSCCC(N)=N1
InChIKey: SWOQAUBWIBZBLQ-SSDOTTSWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against Neuronal nitric oxide synthase
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 172.3, ALogP 1.65, HBA 3, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): NC1=NCCCOC1
InChIKey: WKPUJGILMQAMEH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 114.15, ALogP -0.24, HBA 3, HBD 1, PSA 47.61, QED 0.47
Compound (SMILES): NC1=NCCCSC1
InChIKey: GMUCRJMNMMHHFX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 130.22, ALogP 0.48, HBA 3, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: ZPJDGHCZBKIRFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 5.04, HBA 4, HBD 0, PSA 64.35, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)oc(=O)c2-c2ccccc2)cc1
InChIKey: UECQDYSDNRXIAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 5.04, HBA 4, HBD 0, PSA 64.35, QED 0.48
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N\Cc2cc(F)cc(F)c2)NC2CCCCC2)cc1
InChIKey: NCVUUCYJZPFVEV-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 559.49, ALogP 7.13, HBA 2, HBD 3, PSA 65.52, QED 0.2
Compound (SMILES): COc1cccc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1O
InChIKey: XSXDMYIOIFFASB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase; not active
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 316.36, ALogP 2.98, HBA 5, HBD 1, PSA 75.84, QED 0.63
Compound (SMILES): CN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIKey: LTCOWAVCGMSOPV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase; not active
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 270.33, ALogP 3.27, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): CN(CCc1ccc([N+](=O)[O-])cc1)Cc1cccc(N(C)C)c1
InChIKey: SUTOOKKXYBIMPE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase; not active
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 313.4, ALogP 3.34, HBA 4, HBD 0, PSA 49.62, QED 0.58
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2c(OC)cccc2OC)C1
InChIKey: UZMHRPBLJWVAII-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.53, ALogP 5.35, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(-c3cccnc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: GSQPAWWGCMVJAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 433.49, ALogP 4.45, HBA 6, HBD 0, PSA 86.47, QED 0.46
Compound (SMILES): Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1O[C@H](Cc1ccccc1)C(=O)O
InChIKey: FONCZICQWCUXEB-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B after 10 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 559.53, ALogP 8.79, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)NCC(CCCN1CCC(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: WSXANDLGZDWPNU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 589.78, ALogP 6.68, HBA 4, HBD 2, PSA 70.67, QED 0.18
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1CC[C@H](N)C2
InChIKey: JESMEDGWESGLLT-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 283.37, ALogP 3.19, HBA 3, HBD 1, PSA 44.48, QED 0.94
Compound (SMILES): Cc1ccc2c(Nc3ccc(F)c(Cl)c3)ncnn12
InChIKey: VMQQVIVRWSLWHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1/C(=N/c1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: LKFLMXAGXFBGSV-VQTJNVASSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 530.54, ALogP 5.56, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)COc4cccc(C)c4)ccc3n2)CC1
InChIKey: CQKDMMNYVQGGFC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 418.54, ALogP 4.01, HBA 5, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): CN(CCc1ccc([N+](=O)[O-])cc1)Cc1cc([N+](=O)[O-])ccc1O
InChIKey: AGDCSEZEBUOTSS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase; not active
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 331.33, ALogP 2.88, HBA 6, HBD 1, PSA 109.75, QED 0.62
Compound (SMILES): CN(C)CCOc1ccccc1Cc1ccccc1
InChIKey: IZRPKIZLIFYYKR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 255.36, ALogP 3.22, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCc1cccc2c(O)nc(CCCN3CC=C(c4ccccc4)CC3)nc12
InChIKey: BLYSXDLBXMMRGT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 373.5, ALogP 4.62, HBA 4, HBD 1, PSA 49.25, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIKey: ZRSWEQHAUDNIHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 420.46, ALogP 5.18, HBA 4, HBD 0, PSA 64.35, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccncc3)c(=O)o2)cc1
InChIKey: NVDLDWBUCGDCRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.49, ALogP 4.45, HBA 6, HBD 0, PSA 86.47, QED 0.46
Compound (SMILES): Oc1nc(CCCN2CCCCC2)nc2ccccc12
InChIKey: HDVNQQSSIKDDKS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.36, ALogP 2.75, HBA 4, HBD 1, PSA 49.25, QED 0.93
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(SCc3cccnc3)oc2c1
InChIKey: IDRBMTDNAZIORH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 375.45, ALogP 5.16, HBA 5, HBD 0, PSA 52.33, QED 0.45
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(SCc3ccccn3)oc2c1
InChIKey: MVPLJKMXTYYBCB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.45, ALogP 5.16, HBA 5, HBD 0, PSA 52.33, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: XHCUZDCYMWAJBU-NYKIUJHCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1641.12
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: KOUOKDKHWVONTK-CYHUDWHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1698.17
Compound (SMILES): COc1cccc(CN(C)CCc2ccc([N+](=O)[O-])cc2)c1OC
InChIKey: XYHINRKQNGDUSN-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase; not active
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 330.38, ALogP 3.29, HBA 5, HBD 0, PSA 64.84, QED 0.55
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCCCC2)cc1
InChIKey: QKRCVHKKBOUVNT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human wild type N-terminal hemagglutinin-tagged histamine H1 receptor expressed in HEK293T cells after 4 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCOCC2)cc1
InChIKey: DQESEABEPUDVEZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.4, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc([N+](=O)[O-])cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: VNNIWUZWLZWHIP-OIODXMIOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.5, ALogP -0.67, HBA 16, HBD 5, PSA 238.31, QED 0.13
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: QETRGFJTEVVJTC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.33, ALogP 4.94, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: KIVVXWMWIFIXDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.5, ALogP 5.35, HBA 4, HBD 0, PSA 64.35, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CC=C2)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: MUTYKNFWWQEFOI-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-HT binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.07, ALogP 5, HBA 4, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N/C2CCCCC2)N2CCC(N3CCCC3)CC2)cc1
InChIKey: XLMHZNWBXAHDDE-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 570.61, ALogP 6.63, HBA 3, HBD 2, PSA 59.97, QED 0.29
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIKey: UBVMIZBRIVTXCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 464.51, ALogP 5.58, HBA 5, HBD 0, PSA 73.58, QED 0.37
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1
InChIKey: WYBPCMDGHZAMDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.45, ALogP 6.98, HBA 4, HBD 0, PSA 88.2, QED 0.2
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIKey: CZKMWGGUVIBIOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity for human peroxisome proliferator activated receptor gamma
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.46, ALogP 3.76, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1
InChIKey: XTZCFKFJPJDDEZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.54, ALogP 3.87, HBA 5, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): Oc1nc(CCCN2CCN(c3ccccc3)CC2)nc2ccccc12
InChIKey: VOUINADYKXZIQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 348.45, ALogP 3.09, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3ccccc3)ccc12
InChIKey: LETKTNKPQWCFSX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.55, ALogP 6.73, HBA 5, HBD 0, PSA 52.33, QED 0.26
Compound (SMILES): CCCCN1CCC2=C(CCc3ccccc32)C1
InChIKey: VXQVYBORCSUFDN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards dopamine D3 receptor in ventral striatal membranes of sprague-dawley rat brain by using [3H]-PD 128907 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 241.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIKey: MQUDAGONIFHBJH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): Cc1cccc2c(O)nc(CCCN3CC=C(c4ccccc4)CC3)nc12
InChIKey: AGCKHWQMNGDPJJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.47, ALogP 4.37, HBA 4, HBD 1, PSA 49.25, QED 0.74
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: XPNPOVQRZAWSCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 446.52, ALogP 5.44, HBA 5, HBD 0, PSA 73.58, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)oc(=O)c2-c2ccncc2)cc1
InChIKey: GUMHESOLEAJFOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 4.44, HBA 5, HBD 0, PSA 77.24, QED 0.5
Compound (SMILES): Oc1nc(CCCC2CC=C(c3ccccc3)CC2)nc2ccccc12
InChIKey: ATCYMNXIYDUNDJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.46, ALogP 5.54, HBA 3, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCCN1CCCC1
InChIKey: CYPFZEOONAAFRZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 1651 nM (pChEMBL 5.78000020980835)
Descriptors: MW 295.38, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): OC(c1ccccc1)c1ccccc1OCCN1CCCC1
InChIKey: MSRMAGLOYWBNOO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 2621 nM (pChEMBL 5.579999923706055)
Descriptors: MW 297.4, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): Oc1nc(CCCN2CC=C(c3ccc(-[n+]4ccccc4)cc3)CC2)nc2ccccc12
InChIKey: QBNUELPTRBGXCU-UHFFFAOYSA-O
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.54, ALogP 4.33, HBA 4, HBD 1, PSA 53.13, QED 0.47
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(SCc3ccccc3)oc2c1
InChIKey: LRDBQWQKFHLBTR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.46, ALogP 5.76, HBA 4, HBD 0, PSA 39.44, QED 0.42
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(SCc3ccncc3)oc2c1
InChIKey: TYMBERJAQJNTQF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.45, ALogP 5.16, HBA 5, HBD 0, PSA 52.33, QED 0.45
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIKey: IRLWJILLXJGJTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(O)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: OPVCMEPGQFSRQW-OIODXMIOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 498.5, ALogP -0.87, HBA 15, HBD 6, PSA 215.4, QED 0.17
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
InChIKey: ZDBNBLMYAGHTJD-HIHPLZGUSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of ARK5 (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 938.22, ALogP 7.94, HBA 10, HBD 6, PSA 182.3, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)[C@H](C)CC)C(C)C)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-BSCHXCFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1201.56
Compound (SMILES): Oc1nc(CCCN2CCc3c([nH]c4ccccc34)C2)nc2ccccc12
InChIKey: KVSWJONATOQUSH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 358.44, ALogP 3.81, HBA 4, HBD 2, PSA 65.04, QED 0.58
Compound (SMILES): NC1CCN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CC1
InChIKey: BVEADRMJYJGDGL-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 516.52, ALogP 5.3, HBA 3, HBD 3, PSA 82.75, QED 0.36
Compound (SMILES): CCN(CC)CCOc1ccccc1Cc1ccccc1
InChIKey: BPXIOWINQPQVOY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 1959 nM (pChEMBL 5.710000038146973)
Descriptors: MW 283.42, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCCC2)cc1
InChIKey: MNZXCYDDVWTITD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 281.4, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)O[C@@H](Cc1ccc(OCc2noc(-c3ccc(C(C)C)cc3)n2)cc1)C(=O)O
InChIKey: JTOAFJBWGZQGSU-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human peroxisome proliferator activated receptor alpha in Gal4 transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.5, ALogP 4.86, HBA 6, HBD 1, PSA 94.68, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccccc3)oc2=O)cc1
InChIKey: SNYOIDHVUOVRHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 5.04, HBA 4, HBD 0, PSA 64.35, QED 0.48
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)C(C)Oc3ccc(Cl)cc3Cl)cc12
InChIKey: YVDKIOCGSQYBND-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.4, ALogP 5.01, HBA 5, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIKey: JFSOAPWHDSIWHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 432.5, ALogP 5.05, HBA 5, HBD 0, PSA 73.58, QED 0.44
Compound (SMILES): COc1cccc2c(O)nc(CCCN3CC=C(c4ccccc4)CC3)nc12
InChIKey: NIJHFZZPGQHQSK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.47, ALogP 4.07, HBA 5, HBD 1, PSA 58.48, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIKey: PRKFAYYSPVLICT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 450.49, ALogP 5.19, HBA 5, HBD 0, PSA 73.58, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1
InChIKey: HADLCHPZNIUBQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.42, ALogP 6.59, HBA 4, HBD 0, PSA 88.2, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3cccnc3)c(=O)o2)cc1
InChIKey: YXJSTNUTCIAVAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.49, ALogP 4.45, HBA 6, HBD 0, PSA 86.47, QED 0.46
Compound (SMILES): COc1ccc(-c2c(SCc3ccccc3)oc3cc(OCc4ccccc4)ccc3c2=O)cc1
InChIKey: XNXMLBOPVMDDFR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.59, ALogP 7.34, HBA 5, HBD 0, PSA 48.67, QED 0.22
Compound (SMILES): COc1ccc2c(c1)OCCN(C)CCc1ccccc1C2
InChIKey: QIMZPHYIPMOZHG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 297.4, ALogP 3.15, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CN1CCOc2cc(O)ccc2Cc2ccccc2CC1
InChIKey: XVDINFILZLZVNV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 283.37, ALogP 2.85, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc(C)cc3)c(SCc3ccncc3)oc2c1
InChIKey: ILINAMZYBUFFDT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.48, ALogP 5.46, HBA 5, HBD 0, PSA 52.33, QED 0.42
Compound (SMILES): COc1ccc(-c2c(SCc3ccncc3)oc3cc(OC)ccc3c2=O)cc1
InChIKey: SXRYBTCTRUEJJT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 405.48, ALogP 5.16, HBA 6, HBD 0, PSA 61.56, QED 0.41
Compound (SMILES): CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: GCNSUXMONRYRHL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 469.5, ALogP 3.22, HBA 7, HBD 1, PSA 97.94, QED 0.46
Compound (SMILES): C=CCSc1oc2cc(OC)ccc2c(=O)c1-c1ccccc1
InChIKey: YZZTYKVUXRHQEY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.4, ALogP 4.75, HBA 4, HBD 0, PSA 39.44, QED 0.5
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IDGHDXRMAPTNIO-OGPXJPENSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Potency against cAMP formation in CHO cells expressing recombinant human A2A receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 512.53, ALogP -0.57, HBA 15, HBD 5, PSA 204.4, QED 0.19
Compound (SMILES): CCc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: CSONLWUEBYUUKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.53, ALogP 5.61, HBA 4, HBD 0, PSA 64.35, QED 0.41
Compound (SMILES): CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: WYBOEVJIVYIEJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 464.98, ALogP 5.71, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: VEORPZCZECFIRK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 543.87, ALogP 6.47, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): O=C(N/C=C/c1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2c(Br)cc(C/C(=N\O)C(=O)NCCc3ccc(O)c(Br)c3)cc2Br)c1)=N/O
InChIKey: NEMHQNZDQDVJJD-DCESRVADSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1019.13
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@H](C)OCc1ccccc1
InChIKey: WXDLZEHDWRMKAW-IHTADYNZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1145.45
Compound (SMILES): CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: AJZNJPCIZIZPPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 448.57, ALogP 5.77, HBA 5, HBD 0, PSA 64.35, QED 0.36
Compound (SMILES): CSc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1
InChIKey: ZDIDWNMWMFIASD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 411.49, ALogP 7.3, HBA 4, HBD 0, PSA 78.97, QED 0.15
Compound (SMILES): CNC1CCN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)C1
InChIKey: VMEVITMYQPTNSR-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.35
Compound (SMILES): Oc1nc(CCCN2CCC3=C(CCc4ccccc43)C2)nc2ccccc12
InChIKey: MFXHCVPIWFZEGY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.48, ALogP 4.37, HBA 4, HBD 1, PSA 49.25, QED 0.74
Compound (SMILES): COc1ccc(-c2c(SCc3ccncc3)oc3cc(OCc4ccccc4)ccc3c2=O)cc1
InChIKey: RLOJJLAHGWEVQX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.57, ALogP 6.73, HBA 6, HBD 0, PSA 61.56, QED 0.23
Compound (SMILES): Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnn2c1
InChIKey: SJLCKPQILXEAQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: HXSJKEOHHQIWJA-RTRGAHGLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.17
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2ccccc21)C(C)(C)C
InChIKey: OINZSHMABRPILQ-MVJPYGJCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(-c2ncc[nH]2)cc1
InChIKey: YLOXEJODUVEQAF-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 565.66, ALogP 4.49, HBA 5, HBD 3, PSA 124.26, QED 0.26
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: BVRFXIANOFPFCV-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 602.12, ALogP 4.11, HBA 6, HBD 3, PSA 119.97, QED 0.28
Compound (SMILES): CCC(=O)NCCN1c2ccccc2C=Cc2ccc(OC)cc21
InChIKey: DWVGJIJFGSESQJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 322.41, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccccc1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: CYLPEAGZGXLCHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.45, ALogP 1.69, HBA 10, HBD 1, PSA 110.84, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCS(=O)(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: JDCXFBDZIJWEFO-PLCYUVIZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 927.3, ALogP 8.51, HBA 8, HBD 4, PSA 155.68, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AOIBSIQVRJDUOX-RPBDTDFQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 850.19, ALogP 9.26, HBA 7, HBD 4, PSA 127.53, QED 0.13
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]65)C4)cc3)C[C@@]21C
InChIKey: ORDNJQTVJHVJCV-FHEBZFEESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 820.17, ALogP 9.9, HBA 6, HBD 3, PSA 107.3, QED 0.2
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5CC[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AMMAPMZPLVZOJN-XYKBMHMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 820.17, ALogP 9.9, HBA 6, HBD 3, PSA 107.3, QED 0.2
Compound (SMILES): Cc1[nH]cnc1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: HLMWKCMXNWJGGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.42, ALogP 0.72, HBA 10, HBD 2, PSA 130.29, QED 0.53
Compound (SMILES): C[N+]1=C(CCC(=O)NCCCCCC(=O)NCCCCN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)C=C/C1=C/c1ccc(-c2cccs2)n1[BH-](F)F
InChIKey: PXDDSDZCUSSNAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]QNB binding to human muscarinic receptor M1
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 865.86
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N(C)CCCCCC(=O)NCCOCCOCCN4CCN(CC(=O)N5c6ccccc6C(=O)Nc6cccnc65)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YPGOOSHLVXFFCQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]QNB binding to human muscarinic receptor M1
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1136.41
Compound (SMILES): COc1cc(OC)cc(C(=O)c2c[nH]c3cc(OC)ccc23)c1
InChIKey: MRFRAQNSKCLEQW-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 311.34, ALogP 3.42, HBA 4, HBD 1, PSA 60.55, QED 0.73
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZXLLCXLNSMTQMA-DAZBKPSJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 595.7, ALogP 0.71, HBA 7, HBD 6, PSA 191.16, QED 0.2
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: KFTXTBSLHODGKW-KKASSDGMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 624.74, ALogP 0.18, HBA 8, HBD 7, PSA 217.18, QED 0.13
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WMJDFJUTYPFTKN-NELKFLMZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 643.74, ALogP 1.3, HBA 7, HBD 6, PSA 191.16, QED 0.15
Compound (SMILES): CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C)C(=O)NC(C)(C)C
InChIKey: GAMDOWNFBBHFCG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone secretagogue receptor was determined using [125I]ghrelin
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 426.61, ALogP 4.16, HBA 3, HBD 2, PSA 68.44, QED 0.6
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)[C@]45C)C(=O)O)cc3)C[C@@]21C
InChIKey: RFZAHUIHPLZLLA-LXGVTRKRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 921.23, ALogP 7.64, HBA 8, HBD 6, PSA 184.7, QED 0.12
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)OC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: DLXBCJBMEVKPIX-DYIFYJHRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): Cn1cc(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(Cl)n1
InChIKey: JDERYDAHOBOTQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 414.86, ALogP 1.07, HBA 11, HBD 1, PSA 119.43, QED 0.52
Compound (SMILES): Nc1nc(N2CCN(CCCc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: WHUCZRVZUAYCLV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.48, ALogP 2.12, HBA 9, HBD 1, PSA 101.61, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZXLLCXLNSMTQMA-YPOOPGCJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 595.7, ALogP 0.71, HBA 7, HBD 6, PSA 191.16, QED 0.2
Compound (SMILES): C[C@H](N)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: SCZPEDYEYFJKDQ-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 581.67, ALogP 0.46, HBA 7, HBD 6, PSA 191.16, QED 0.21
Compound (SMILES): CC(C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@H](C)N
InChIKey: UFHIKTRMHAPMOV-UOVULHLYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 581.67, ALogP 0.42, HBA 7, HBD 5, PSA 182.37, QED 0.24
Compound (SMILES): Cc1nc(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c[nH]1
InChIKey: KFRYCYSCLMCDDP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 380.42, ALogP 0.72, HBA 10, HBD 2, PSA 130.29, QED 0.53
Compound (SMILES): CNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1
InChIKey: NXRUAFQDCAAIQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]QNB binding to human muscarinic receptor M1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.21
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21)C(C)(C)C
InChIKey: OINZSHMABRPILQ-JOCLIGHLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.65
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: OXMVLQFFEPZPIP-JWPYBEJESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 836.17, ALogP 8.87, HBA 7, HBD 4, PSA 127.53, QED 0.17