lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: GGMOAAYTTMGFAE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 336.48, ALogP 5.63, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCc2ccccc2)cc1
InChIKey: ZVURELUSYUBEQF-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 281.36, ALogP 2.49, HBA 2, HBD 3, PSA 64.98, QED 0.6
Compound (SMILES): CCOC(=O)Nc1nc(NC(C)CCCN(CC)CC)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1
InChIKey: IDKNHJPIGDKZNA-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 527.67, ALogP 6.24, HBA 8, HBD 2, PSA 105.16, QED 0.22
Compound (SMILES): NC[C@@H]1C=C[C@@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-XPUUQOCRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): NC1=NCC(CBr)O1
InChIKey: DCJDVEKKUOXALB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 179.02, ALogP 0.09, HBA 3, HBD 1, PSA 47.61, QED 0.58
Compound (SMILES): CC1CN=C(N)O1
InChIKey: ZHFKVNRMZIOKGZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 100.12, ALogP -0.28, HBA 3, HBD 1, PSA 47.61, QED 0.45
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@H](N)c4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: AKWFEANKAWGNIH-XDFJSJKPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 636.62, ALogP 4.92, HBA 5, HBD 2, PSA 98.98, QED 0.38
Compound (SMILES): CC(=O)Nc1nc(CN2CCC(NCC(=O)N3CCN(C(=O)c4cc(C)cc(C)c4)C[C@H]3c3ccc(Cl)c(Cl)c3)CC2)cs1
InChIKey: PTIYKSDBVLRZAO-LJAQVGFWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 657.67, ALogP 5.31, HBA 7, HBD 2, PSA 97.88, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4cc[nH]c4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: KIZBDFRCUJNMND-LJAQVGFWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 582.58, ALogP 5.22, HBA 4, HBD 2, PSA 71.68, QED 0.4
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccccc3)CC2)CC1
InChIKey: SFQVZFORUREWSK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.6, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): N[C@@H](c1ccc(Cl)cc1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: CITUWUCPAPAZQE-VXKWHMMOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 362.9, ALogP 5.2, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): COc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1
InChIKey: JNBBLYXYLWVZBN-GOTSBHOMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.49, ALogP 4.56, HBA 3, HBD 1, PSA 38.49, QED 0.7
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CC(C)CCC1C
InChIKey: CKDIFLMYTPDDCV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 280.37, ALogP 2.96, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCC(C)(C)C1
InChIKey: NCEXOMOURHLMBI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 280.37, ALogP 2.96, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CC(C)CC(C)C1
InChIKey: QHIHWVFGLMAKMM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 280.37, ALogP 2.82, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WPRPVWTQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WCBMZHEXSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): CC[C@@H]1N=C(N)O[C@H]1CC
InChIKey: KYKDCIRQVPPSOP-WDSKDSINSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 142.2, ALogP 0.89, HBA 3, HBD 1, PSA 47.61, QED 0.62
Compound (SMILES): CC[C@@H]1N=C(N)O[C@H]1C
InChIKey: KHXXSTHNMREFPM-WHFBIAKZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 128.18, ALogP 0.5, HBA 3, HBD 1, PSA 47.61, QED 0.56
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)CC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: VVJDVYPRJHEPGT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 496.14, ALogP 7.19, HBA 3, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)C(c1ccccc1)c1ccccc1
InChIKey: KISYYIILFHZTFF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.1, ALogP 8.2, HBA 2, HBD 0, PSA 3.24, QED 0.24
Compound (SMILES): Cc1cccc(C)c1Nc1nc2cccc(N)c2n2cncc12
InChIKey: RWZVCYMQVVFEAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 303.37, ALogP 3.83, HBA 5, HBD 2, PSA 68.24, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cccc(OCc3ccccc3)c2n2cncc12
InChIKey: IRTXXNQFMQSXOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.9, ALogP 6.17, HBA 5, HBD 1, PSA 51.45, QED 0.37
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: WSYQSMJFBSIBRN-GDLZYMKVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 701.54, ALogP 7.31, HBA 4, HBD 1, PSA 55.89, QED 0.26
Compound (SMILES): O=C(c1cc(Br)cc(Br)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: QRZABLVSQLMLCO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 723.34, ALogP 6.8, HBA 4, HBD 1, PSA 55.89, QED 0.29
Compound (SMILES): O=C(c1cc(O)cc(O)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: VLRUJAUNTLRVJZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 597.54, ALogP 4.68, HBA 6, HBD 3, PSA 96.35, QED 0.37
Compound (SMILES): CCC[C@@H]1N=C(N)O[C@H]1C
InChIKey: PKWLPWWYKVMMNO-WDSKDSINSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 142.2, ALogP 0.89, HBA 3, HBD 1, PSA 47.61, QED 0.62
Compound (SMILES): COC(=O)c1cc(C(=CCCCc2ccccc2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: WRELZVCXMISESA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 543.44, ALogP 7.04, HBA 6, HBD 0, PSA 71.06, QED 0.2
Compound (SMILES): CCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: SJIMHAZVVWCGGD-MNNMKWMVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 314.86, ALogP 4.57, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)C(C)(C)C
InChIKey: QVDJYGZIUPKDAR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa, in guinea pig brain membrane, using [3H]bremazocine as the radioligand.
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 371.35, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCc2ccccc2)cc1
InChIKey: HDTLMHJDLUFEAL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of sodium channel blockade in CHO cells expressing neuronal mammalian type IIA (CNaIIA) sodium channel
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 267.33, ALogP 2.45, HBA 2, HBD 3, PSA 64.98, QED 0.59
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIKey: QEYNDEHHMSKTAW-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 3.4, HBA 5, HBD 0, PSA 79.24, QED 0.83
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(O)(c2ccccc2)CC1
InChIKey: SILUHPKLQGKATN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.41, ALogP 2.82, HBA 5, HBD 1, PSA 75.68, QED 0.91
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc2ccccc2c1
InChIKey: HZEMGIIPIAHLJA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 446.04, ALogP 7.75, HBA 2, HBD 0, PSA 3.24, QED 0.29
Compound (SMILES): CO/N=C(\c1ccc(C(F)(F)F)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: JOMKXVYAEOFACX-WGPBWIAQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 532.61, ALogP 4.71, HBA 5, HBD 0, PSA 72.08, QED 0.24
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCCN(C)CC3)cc2n2cncc12
InChIKey: HIEYQVDWMVWKRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.95, ALogP 4.73, HBA 6, HBD 1, PSA 48.7, QED 0.52
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(NCCCN(C)C)ccc2n2cncc12
InChIKey: UEPVNPWNWIQJIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: 50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.94, ALogP 4.95, HBA 6, HBD 2, PSA 57.49, QED 0.42
Compound (SMILES): CCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: XGJBQLUMKAYNAP-GJGLBJJNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.91, ALogP 5.35, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: ALRYLNXZUBATMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.47, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): CC[C@@H]1OC(N)=N[C@H]1C
InChIKey: PDSCDFTZWQFMTC-WHFBIAKZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 128.18, ALogP 0.5, HBA 3, HBD 1, PSA 47.61, QED 0.56
Compound (SMILES): C[C@@H]1N=C(N)O[C@@H]1C
InChIKey: CBBZZWUQMBKNEY-IUYQGCFVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 114.15, ALogP 0.11, HBA 3, HBD 1, PSA 47.61, QED 0.49
Compound (SMILES): Cc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: PMIFCTYXFYHHCF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 364.53, ALogP 6.37, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COC(=O)c1cc(C(=CCCCC(=O)OC(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIKey: YASYNGACQJELBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 512.6, ALogP 5.45, HBA 8, HBD 0, PSA 97.36, QED 0.22
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(C(=O)N(C)C)CC1
InChIKey: KRKLXOUKCLVHLQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 1.64, HBA 5, HBD 0, PSA 75.76, QED 0.83
Compound (SMILES): C/N=C(\NC#N)NC[C@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-SCZZXKLOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C/N=C(\NC#N)NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-PSASIEDQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(=O)NC(=O)[C@H](C)N
InChIKey: UZQQSSXSYSWTCT-DTWKUNHWSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin using N-[3-(2-furyl)acryloyl]-Gly-l-leucineamide (FA-Gly-l-Leu-NH2) as substrate
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.31, ALogP -0.51, HBA 5, HBD 3, PSA 112.73, QED 0.32
Compound (SMILES): CN(Cc1nc2ccc[nH]c-2n1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: VPPZGLXMAAPXBC-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.45, ALogP 1.41, HBA 6, HBD 3, PSA 131.52, QED 0.57
Compound (SMILES): C=CCN1CCC=C(c2csc(N)n2)C1
InChIKey: JMEQXIANNKFBTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 221.33, ALogP 2, HBA 4, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: YWQADNDOSHAXBY-ZHACJKMWSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.5, ALogP 6.47, HBA 4, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): Cc1cc2cc(O)c(O)cc2c(C)c1-c1ccc(O)c(O)c1
InChIKey: VNLRAOUGLZVGPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of human immunodeficiency virus - 1 (HIV-1) integrase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 296.32, ALogP 3.95, HBA 4, HBD 4, PSA 80.92, QED 0.51
Compound (SMILES): O=S(=O)(/C=C/c1ccc(F)c(F)c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: CQSRWNSLQYMOJI-BUHFOSPRSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 454.52, ALogP 6.17, HBA 4, HBD 1, PSA 59.06, QED 0.38
Compound (SMILES): CC(C)C[C@@H](C(N)=O)N1CN(C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](Cc2ccccc2)C1=O
InChIKey: DCKGMGBQOKQQDP-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined using ([d-Ala2,MePhe4, Gly5-ol]-enkephalin (DAMGO) as the radioligand.
Measurement: Ki = 2555 nM (pChEMBL 5.590000152587891)
Descriptors: MW 566.66, ALogP -0.37, HBA 7, HBD 5, PSA 188.16, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1CN(C(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1=O)C(N)=O
InChIKey: HOQWNXUMXBJTHL-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined using ([d-Ala2,MePhe4, Gly5-ol]-enkephalin (DAMGO) as the radioligand.
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 566.66, ALogP -0.37, HBA 7, HBD 5, PSA 188.16, QED 0.22
Compound (SMILES): c1ccc(COC[C@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-UKRRQHHQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N/Oc3ccccc3)c3ccc(Br)cc3)CC2)CC1
InChIKey: YPMFIWOXCFWBQO-JSLDZMDGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 588.59, ALogP 7.26, HBA 4, HBD 0, PSA 45.14, QED 0.23
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2cc(F)ccc2c1)[C@H](O)C(=O)NO
InChIKey: OYZQESBTDIZNIE-HKBOAZHASA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 453.47, ALogP 1.22, HBA 5, HBD 5, PSA 141.75, QED 0.24
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: UQLXZIMZWXRENI-BUHFOSPRSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.55, ALogP 6.5, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): CCCCc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)c(CCC)s2)cc1
InChIKey: BNPGEAZLOCGDRW-QURGRASLSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 516.73, ALogP 8.18, HBA 4, HBD 1, PSA 59.06, QED 0.22
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: LEZOGQIPZGNLHW-OUKQBFOZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.97, ALogP 6.85, HBA 4, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc3ccccc3c2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: VZRXLVZKTFWEOG-FMQUCBEESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.68, ALogP 8, HBA 4, HBD 1, PSA 59.06, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(=O)Nc1ccc2ccccc2n1
InChIKey: UNEUHPAMWQZDRU-LGCKKZMSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 669.91, ALogP 5.72, HBA 6, HBD 4, PSA 123.66, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: ARKKFYUXHFNQLU-LQJZCPKCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 625.24, ALogP 6.64, HBA 3, HBD 2, PSA 65.01, QED 0.12
Compound (SMILES): Cc1ccc(-c2c(C)cc3cc(O)c(O)cc3c2C)cc1
InChIKey: CPCKFCUIHJALMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of human immunodeficiency virus - 1 (HIV-1) integrase
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 278.35, ALogP 4.84, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Cc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(Cl)cc1
InChIKey: UWBJIJJFQAHWFY-ZHACJKMWSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.36, ALogP 5.84, HBA 4, HBD 1, PSA 59.06, QED 0.56
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1Cl)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: ZAHOUPABGRXZET-MDZDMXLPSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.33, ALogP 5.53, HBA 4, HBD 1, PSA 59.06, QED 0.6
Compound (SMILES): Cc1cc2cc(O)c(O)cc2c(C)c1-c1cccc(C(F)(F)F)c1
InChIKey: KUKPDAAQBPKFTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of human immunodeficiency virus - 1 (HIV-1) integrase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 332.32, ALogP 5.55, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccccc2)C1
InChIKey: IORNNFZUEYOWBO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 646.68, ALogP 5.93, HBA 4, HBD 1, PSA 55.89, QED 0.31
Compound (SMILES): O=C(CN(NC1CCN(Cc2ccccc2)CC1)NC1CCN(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccc(Cl)c(Cl)c1
InChIKey: NYSHXYQZVIXQLS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 890.84, ALogP 9.06, HBA 7, HBD 2, PSA 57.33, QED 0.1
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2
InChIKey: XNAPXGWQBFMCAZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at RXRgamma (unknown origin)
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ncccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: CSRFTKVNOYYJEY-VNQPRFMTSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.45, ALogP 0.28, HBA 6, HBD 5, PSA 154.64, QED 0.33
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RMHALYQZHFLFFL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 655.62, ALogP 5.3, HBA 7, HBD 1, PSA 83.58, QED 0.32
Compound (SMILES): COc1cc(CC(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: STZNIAPDQODKPV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 669.65, ALogP 5.23, HBA 7, HBD 1, PSA 83.58, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN1CN[C@@H](Cc2ccc(O)cc2)C1=O)C(N)=O
InChIKey: LLHPWKIBWLLBLR-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined using ([d-Ala2,MePhe4, Gly5-ol]-enkephalin (DAMGO) as the radioligand.
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 566.66, ALogP -0.45, HBA 7, HBD 6, PSA 182.96, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1/C(S)=N/c1ccccc1Cl
InChIKey: DMMXXLOPZHBMHM-CLJLJLNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 535.11, ALogP 5.11, HBA 3, HBD 2, PSA 65.01, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: UKDPTTJBOMIOCJ-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 563.17, ALogP 5.37, HBA 3, HBD 2, PSA 65.01, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: POOFXMHSHQTGID-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 563.17, ALogP 5.32, HBA 3, HBD 1, PSA 56.22, QED 0.22
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(C)CC1
InChIKey: HKLCFVIKGGOOJL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 267.33, ALogP 1.09, HBA 5, HBD 0, PSA 58.69, QED 0.76
Compound (SMILES): Cc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(Cl)cc1
InChIKey: NAWXNZODUFRWRS-CMDGGOBGSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 426.9, ALogP 5.46, HBA 4, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): CCN1CCC=C(c2csc(N)n2)C1
InChIKey: CSGZCYPSSIETMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 209.32, ALogP 1.83, HBA 4, HBD 1, PSA 42.15, QED 0.81
Compound (SMILES): CC(=O)CN1CN(c2ccc(C)cc2)C2(CCN(C)CC2)C1=O
InChIKey: LBAGDIZRGITSHW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 315.42, ALogP 1.65, HBA 4, HBD 0, PSA 43.86, QED 0.85
Compound (SMILES): COC(=O)c1cc(C(=CCCCc2ccccc2)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
InChIKey: FHJLGEUFCKSWOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse Transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.35, ALogP 7.26, HBA 6, HBD 0, PSA 71.06, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(F)cc2c1)[C@H](O)C(=O)NO
InChIKey: GNPAIDLIYRBNSS-HKBOAZHASA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.47, ALogP 1.22, HBA 5, HBD 5, PSA 141.75, QED 0.24
Compound (SMILES): CN(CCc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: OTCUBUAATXSYHI-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 563.17, ALogP 5.02, HBA 3, HBD 2, PSA 65.01, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1/C(S)=N/c1ccccc1Br
InChIKey: LYGDCLHLVLCYKZ-CLJLJLNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 579.56, ALogP 5.22, HBA 3, HBD 2, PSA 65.01, QED 0.22
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1nc2ccccc2s1)[C@H](O)C(=O)NO
InChIKey: MZPHSEVZVLKPSW-XUWXXGDYSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 442.5, ALogP 0.53, HBA 7, HBD 5, PSA 154.64, QED 0.24
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: QOFXNCTZQHCZEJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 343.43, ALogP 2.66, HBA 5, HBD 0, PSA 58.69, QED 0.86
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: NWHOFFSPGNZICM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.4, ALogP 2.66, HBA 5, HBD 0, PSA 58.69, QED 0.85
Compound (SMILES): COc1ccccc1C/N=C(\NC#N)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: DRRRIVVLVIHMKF-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 to displace [3H][Sar9Met(O2)11]-SP (1 nM) binding to rabbit whole brain membranes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.57, ALogP 3.99, HBA 4, HBD 2, PSA 89.75, QED 0.24
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: WVWDWZAHENFREE-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.85, ALogP 3.32, HBA 5, HBD 0, PSA 58.69, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=N)NCc1ccccc1Cl
InChIKey: WZBZBOIJEFYIAT-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 532.09, ALogP 4.21, HBA 3, HBD 3, PSA 88.53, QED 0.28
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1Cl
InChIKey: HIXKQYYKPASOGY-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 533.07, ALogP 4.4, HBA 3, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl)C(c1ccccc1)c1ccccc1
InChIKey: DXCJHMJLWTYOCC-WEZIJMHWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 625.24, ALogP 6.57, HBA 3, HBD 2, PSA 65.01, QED 0.12
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(I)cc3)CC2)CC1
InChIKey: CPELYVWCRNINCS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 530.49, ALogP 5.86, HBA 2, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): CCCCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: PYVYQSFRPHLGSU-ATTQYFOMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 370.97, ALogP 6.13, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): CNC(=O)CCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCNC(C)=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: BQXGGHJIKAMQKJ-HECCNADXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI)
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1009.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN(CCCN)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(N)=O
InChIKey: QVIGVXISBGCZTI-ZZTWKDBPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 868.12, ALogP -0.57, HBA 10, HBD 9, PSA 299.32, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(N)=O
InChIKey: DPVIJCCNTAWHMH-ULWXFTFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI)
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 851.09, ALogP 0.24, HBA 9, HBD 8, PSA 273.3, QED 0.04
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc2C1)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIKey: ZWGBYSYEAMYQIP-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 561.15, ALogP 4.49, HBA 3, HBD 2, PSA 64.68, QED 0.42
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl)c1ccccc1
InChIKey: KQUGKAAVNOADJT-UIOOFZCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 535.11, ALogP 4.98, HBA 3, HBD 2, PSA 65.01, QED 0.24
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C)cc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: KSSXAQBBSDWRDA-VHEBQXMUSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 474.65, ALogP 7.15, HBA 4, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc3ccccc3c2)nc1-c1ccc2ccccc2c1
InChIKey: NCSNHTNJHDHKNP-WUKNDPDISA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 484.65, ALogP 7.48, HBA 4, HBD 1, PSA 59.06, QED 0.26
Compound (SMILES): CCCCCCCCCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccccc1
InChIKey: SPJVCIYOGFFIET-QZQOTICOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: In vitro inhibitory activity against human recombinant Cdc25B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.16, ALogP 8.56, HBA 4, HBD 1, PSA 59.06, QED 0.22
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OZCYEUQSRGBLKF-HJOGWXRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined using ([d-Ala2,MePhe4, Gly5-ol]-enkephalin (DAMGO) as the radioligand.
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 568.68, ALogP -0.5, HBA 7, HBD 7, PSA 191.75, QED 0.15
Compound (SMILES): CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CCYHHOCDPQOMRI-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined using ([d-Ala2,MePhe4, Gly5-ol]-enkephalin (DAMGO) as the radioligand.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 582.7, ALogP -0.16, HBA 7, HBD 6, PSA 182.96, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(O)cc2c1)[C@H](O)C(=O)NO
InChIKey: GXDQZYLNUJTFNI-HKBOAZHASA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 451.48, ALogP 0.78, HBA 6, HBD 6, PSA 161.98, QED 0.21
Compound (SMILES): CCCN(c1nc(-c2c(C)cc(C)cc2C)n(CC(F)(F)F)n1)C(C1CC1)C1CC1
InChIKey: ZKUIDNJCUNPWMT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.52, ALogP 5.84, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2o1)[C@H](O)C(=O)NO
InChIKey: KZLOGGIKLPWTCN-HBFSDRIKSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibitory activity against IgE receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.47, ALogP 0.93, HBA 6, HBD 5, PSA 140.9, QED 0.25
Compound (SMILES): CCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: HJBNEXUPHCOXDH-NRRUETGQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity at human ORL1 receptor was determined by using [125I]nociceptin radioligand in Chinese hamster ovary (CHO) cell membranes at a concentration of 23 pM
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.89, ALogP 4.96, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CCCN1CCC=C(c2cnc(N)s2)C1
InChIKey: QLUDFKATEBUGML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes. (2% inhibition at 10 e-6 M)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 223.34, ALogP 2.22, HBA 4, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: RAMQTGXNUULPTD-JDXGNMNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 602.2, ALogP 5.47, HBA 4, HBD 2, PSA 69.94, QED 0.15
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1Cl
InChIKey: DHIJPAQVKMWGRO-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Tachykinin receptor 1 by measuring its ability to displace [3H]SP (0.6 nM) binding to membranes from Cos-7 cells transiently transfected with the hNK-1R
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 588.18, ALogP 5.46, HBA 3, HBD 3, PSA 80.8, QED 0.14