lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: GVHJLQKEXAWMLD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453.58, ALogP 5.18, HBA 7, HBD 3, PSA 111.43, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: GOHKIDSTSAUHCB-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.35, ALogP 3.91, HBA 4, HBD 0, PSA 64.41, QED 0.73
Compound (SMILES): CC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: JRMYTEMFHGPYNN-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.85, ALogP 4.86, HBA 3, HBD 0, PSA 47.34, QED 0.71
Compound (SMILES): Nc1ncc2ccn(-c3ccc4[nH]ncc4c3)c2n1
InChIKey: ZSWJIMAKJQWETI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 250.26, ALogP 1.88, HBA 5, HBD 2, PSA 85.41, QED 0.54
Compound (SMILES): Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCCO
InChIKey: HWXHSZQIVLBJNL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.53, ALogP 4.82, HBA 7, HBD 3, PSA 105.64, QED 0.36
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: JKKYDDVIHYJRRB-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.85, ALogP 5.08, HBA 4, HBD 0, PSA 56.57, QED 0.67
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1
InChIKey: MNKMBYRMJVXBPK-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 446.78, ALogP 4.99, HBA 3, HBD 0, PSA 47.34, QED 0.65
Compound (SMILES): COc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(O)c5)nc43)CC2)cn1
InChIKey: OEKPVDAQJATZGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 501.59, ALogP 3.28, HBA 10, HBD 1, PSA 101.66, QED 0.43
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: NXFHEWHRZWCTEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 484.6, ALogP 3.66, HBA 8, HBD 1, PSA 79.54, QED 0.45
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCNCC4)c3n2)c1
InChIKey: WRDKHOAPBRCYSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.48, ALogP 1.75, HBA 8, HBD 2, PSA 88.33, QED 0.7
Compound (SMILES): CC(=O)N1CCC(n2cnc3c(N4CCOCC4)nc(-c4cccc(CO)c4)nc32)CC1
InChIKey: UVWTVDFYOPDZJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.52, ALogP 2.01, HBA 8, HBD 1, PSA 96.61, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)n2nc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc1OC
InChIKey: VUKYWEMGKPJSJA-IVYBTYKASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.43, ALogP 3.86, HBA 5, HBD 0, PSA 53.35, QED 0.78
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccccc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: PKXVBXQWZXYOGL-XCUIMDOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.83, ALogP 4.49, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: RAEXFDVJMFJGFO-WXVPVVBVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.38, ALogP 4.86, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccc(S(N)(=O)=O)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: PUTFWTSPTVZYFR-WXVPVVBVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.46, ALogP 2.49, HBA 5, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccc(S(N)(=O)=O)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: RAIDYGQDVPGIRK-NYBJAGPHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.46, ALogP 2.49, HBA 5, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): N#CCc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VGIATLSTGZJLSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 495.8, ALogP 6.5, HBA 4, HBD 1, PSA 70.71, QED 0.33
Compound (SMILES): N#CCc1c(C(=O)NCc2ccc(Br)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JDGFLFBQAWOEJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 540.25, ALogP 6.6, HBA 4, HBD 1, PSA 70.71, QED 0.3
Compound (SMILES): N#CCc1c(C(=O)NCc2cccc(Cl)c2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RXDZRIIRDNRYRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 495.8, ALogP 6.5, HBA 4, HBD 1, PSA 70.71, QED 0.33
Compound (SMILES): N#CCc1c(C(=O)NCc2ccccc2F)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IQOQDLZIWMLGJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 479.34, ALogP 5.98, HBA 4, HBD 1, PSA 70.71, QED 0.37
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: VENODDRXHDEEEG-XEDXNJDHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 397.52, ALogP 3.51, HBA 4, HBD 2, PSA 95.99, QED 0.79
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1Cc1ccccc1
InChIKey: AZYGPVIFZHZTAH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 347.46, ALogP 3.82, HBA 3, HBD 1, PSA 58.69, QED 0.91
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1Cc1cc(F)cc(F)c1
InChIKey: QUKQOEWZOAXBOR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 383.44, ALogP 4.1, HBA 3, HBD 1, PSA 58.69, QED 0.86
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CC1CCCO1
InChIKey: DWDSPZQJZVOFAW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 341.46, ALogP 2.8, HBA 4, HBD 1, PSA 67.92, QED 0.92
Compound (SMILES): NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CCCO
InChIKey: DOBKRHKXKDKCIU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 4797.33 nM (pChEMBL 5.320000171661377)
Descriptors: MW 315.42, ALogP 2, HBA 4, HBD 2, PSA 78.92, QED 0.87
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1CC(C)C
InChIKey: PUQFGUSERAJQFU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.39, ALogP 3.98, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): COCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: TXHZITANBAJZEM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 426.34, ALogP 2.93, HBA 7, HBD 2, PSA 97.39, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1CO
InChIKey: SGGATSCESGSKQF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 412.31, ALogP 2.28, HBA 7, HBD 3, PSA 108.39, QED 0.71
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: GYLXXAGXBDRUHI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.37, ALogP 2.97, HBA 7, HBD 2, PSA 97.39, QED 0.72
Compound (SMILES): O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cc2c(s1)CCOC2
InChIKey: WGBGKFSPGAVVBQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 424.32, ALogP 2.55, HBA 7, HBD 2, PSA 97.39, QED 0.79
Compound (SMILES): COCCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: JDPUXQSKWRFVOE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.39, ALogP 3.36, HBA 7, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: GMDCTOPZRXDJMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 3902 nM (pChEMBL 5.409999847412109)
Descriptors: MW 359.41, ALogP 1.26, HBA 7, HBD 1, PSA 101.07, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: GBSMNIRGLSUSQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 4379 nM (pChEMBL 5.360000133514404)
Descriptors: MW 374.43, ALogP 1.23, HBA 7, HBD 2, PSA 113.1, QED 0.71
Compound (SMILES): Oc1ccccc1-c1nc(N2CCOCC2)c2nc[nH]c2n1
InChIKey: SWYYAXGUDZLFKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 297.32, ALogP 1.56, HBA 6, HBD 2, PSA 87.16, QED 0.75
Compound (SMILES): c1csc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: WKJDCMFOOMWIQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 287.35, ALogP 1.92, HBA 6, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: OMHJCIKDJWLJRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 498.63, ALogP 3.73, HBA 8, HBD 1, PSA 79.54, QED 0.42
Compound (SMILES): O=C1NCc2ccc3c(c21)CC(N(CCCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: UTCHHJRKMDMXSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAP from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.55, ALogP 4.59, HBA 3, HBD 2, PSA 57.36, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c(C(N)=O)c1N2
InChIKey: BHJYLPCXJRRFBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 525.61, ALogP 4.53, HBA 7, HBD 4, PSA 126.54, QED 0.27
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NC(=O)Nc4c(Cl)cccc4Cl)cc3)c(C(N)=O)c1N2
InChIKey: QPJJXMQGPKKSPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of GST-tagged human LCK by scintillation counting
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 594.5, ALogP 5.84, HBA 7, HBD 4, PSA 126.54, QED 0.2
Compound (SMILES): Fc1cccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c1
InChIKey: IPZZTTIZGDXZPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.35, ALogP 4.88, HBA 2, HBD 2, PSA 40.71, QED 0.53
Compound (SMILES): Fc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: GIOSYHLAACJPJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 315.35, ALogP 4.88, HBA 2, HBD 2, PSA 40.71, QED 0.53
Compound (SMILES): Fc1cccc(F)c1C1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: CSKRTUCUHUBPBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 333.34, ALogP 5.02, HBA 2, HBD 2, PSA 40.71, QED 0.51
Compound (SMILES): Fc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1
InChIKey: UBHBMONOIRNUJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 333.34, ALogP 5.02, HBA 2, HBD 2, PSA 40.71, QED 0.51
Compound (SMILES): Fc1ccc(F)c(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c1F
InChIKey: ZGTRBSABWYYFNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 351.33, ALogP 5.16, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): O=C(CC1CCNCC1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIKey: UMURMRMRPSZQBP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 423.94, ALogP 4.39, HBA 3, HBD 3, PSA 68.36, QED 0.58
Compound (SMILES): CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIKey: FCDXJADWFQJHHH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 447.94, ALogP 2.94, HBA 4, HBD 3, PSA 102.5, QED 0.56
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIKey: FRXODPNPSMUHSR-ZQRQZVKFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 397.91, ALogP 3.98, HBA 3, HBD 3, PSA 82.35, QED 0.62
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIKey: FRXODPNPSMUHSR-YMBRHYMPSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 397.91, ALogP 3.98, HBA 3, HBD 3, PSA 82.35, QED 0.62
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1ccccc1
InChIKey: DJHNMCPRBYIBLB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 333.44, ALogP 3.3, HBA 2, HBD 2, PSA 62.12, QED 0.77
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccn5)CC4)c3n2)c1
InChIKey: FTMXCPSPLOHTFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 485.59, ALogP 3.05, HBA 9, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5F)CC4)c3n2)c1
InChIKey: PFXAZSDLGHSWGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 502.59, ALogP 3.8, HBA 8, HBD 1, PSA 79.54, QED 0.43
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)cc5)CC4)c3n2)c1
InChIKey: JDIMUQGRASLCKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 502.59, ALogP 3.8, HBA 8, HBD 1, PSA 79.54, QED 0.43
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(-c6ccncc6)cc5)CC4)c3n2)c1
InChIKey: IUQYTHJFTMSDAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 561.69, ALogP 4.72, HBA 9, HBD 1, PSA 92.43, QED 0.31
Compound (SMILES): Cc1nn(C(=O)/C=C/c2ccncc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: NEXHZTSGFKLJQD-SSDWJNDTSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.37, ALogP 3.24, HBA 4, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccnc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: UXTMTCULOZQOPD-IRVACUKQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 293.37, ALogP 3.24, HBA 4, HBD 0, PSA 47.78, QED 0.8
Compound (SMILES): Cc1nn(C(=O)/C=C/c2cccc3[nH]ccc23)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIKey: FUKOIAOTNSHHJQ-VUPXXRIVSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human SIP1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.42, ALogP 4.32, HBA 3, HBD 1, PSA 50.68, QED 0.71
Compound (SMILES): N#CCc1c(C(=O)NCc2ccc(C#N)cc2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PKUSYOCDQLCSJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 486.36, ALogP 5.71, HBA 5, HBD 1, PSA 94.5, QED 0.38
Compound (SMILES): N#CCc1c(C(=O)NCc2ccc(Cl)cc2Cl)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FQGBQADTBADEJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 530.24, ALogP 7.15, HBA 4, HBD 1, PSA 70.71, QED 0.29
Compound (SMILES): N#CCc1c(C(=O)NCc2c(Cl)cccc2Cl)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QHHCZYQRZPNRQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.24, ALogP 7.15, HBA 4, HBD 1, PSA 70.71, QED 0.29
Compound (SMILES): N#CCc1c(C(=O)NCc2ccc(Br)cc2F)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZDTOKSOCGMDLIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 558.24, ALogP 6.74, HBA 4, HBD 1, PSA 70.71, QED 0.29
Compound (SMILES): Cc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(CNc4ccccn4)CC3)cc2)C(=O)O)c(C)c1
InChIKey: QWDUETPFSXAGIR-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.64, ALogP 4.76, HBA 5, HBD 3, PSA 94.56, QED 0.39
Compound (SMILES): Cc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIKey: RJFWKMUAMBANKC-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.67, ALogP 5.07, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): COc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)CC2)c1
InChIKey: OPEFUTCWWOFWSN-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 530.67, ALogP 4.77, HBA 6, HBD 3, PSA 103.79, QED 0.35
Compound (SMILES): COCCOc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C
InChIKey: QDNFPGPYDSKNSC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 456.37, ALogP 2.81, HBA 8, HBD 2, PSA 106.62, QED 0.62
Compound (SMILES): COc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)c(C)c1
InChIKey: KCBMMYUZSJZEEC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 502.44, ALogP 4.77, HBA 7, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): COc1ccc(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)cn1
InChIKey: TUQAZFRFRVHOMZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.4, ALogP 3.86, HBA 8, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): COc1cc(C)c(-c2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2C)cn1
InChIKey: SCYQEBQFJHOUOV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 503.43, ALogP 4.16, HBA 8, HBD 2, PSA 110.28, QED 0.54
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)sc1-c1ccc(F)nc1
InChIKey: GFHDZJKEYHPWMJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.36, ALogP 3.99, HBA 7, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(CC4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: HGLYXSLZOIRAJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-GRP1-fused PI3Kalpha by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.6, ALogP 3.95, HBA 8, HBD 1, PSA 79.54, QED 0.44
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: CIYPRIYMRXXGKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.58, ALogP 3.87, HBA 8, HBD 1, PSA 79.54, QED 0.47
Compound (SMILES): Fc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1F
InChIKey: NZPFOGAFXJOEPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 351.33, ALogP 5.16, HBA 2, HBD 2, PSA 40.71, QED 0.47
Compound (SMILES): Oc1ccccc1C1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIKey: XIMKLHYULBNLQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.36, ALogP 4.45, HBA 3, HBD 3, PSA 60.94, QED 0.49
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: XIQPDNBPLNSVNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 313.36, ALogP 4.45, HBA 3, HBD 3, PSA 60.94, QED 0.49
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1F
InChIKey: XZBDMMYLOSUXDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 331.35, ALogP 4.59, HBA 3, HBD 3, PSA 60.94, QED 0.48
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1
InChIKey: PKMVIZBIARMZQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 331.35, ALogP 4.59, HBA 3, HBD 3, PSA 60.94, QED 0.48
Compound (SMILES): COc1cccc(C2c3[nH]c4ccc(C)cc4c3CCN2C(=O)CCN)c1
InChIKey: CFHJUORMGKOVCS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.46, ALogP 3.31, HBA 3, HBD 2, PSA 71.35, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(NS(C)(=O)=O)c1
InChIKey: AAHPBNMVPLBKMA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.54, ALogP 2.67, HBA 4, HBD 3, PSA 108.29, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1ccc2oc(=O)[nH]c2c1
InChIKey: BFZDASYLHREFDS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 390.44, ALogP 2.73, HBA 4, HBD 3, PSA 108.12, QED 0.5
Compound (SMILES): NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(=O)[nH]c1
InChIKey: YVLHBHTXWLXHJE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.84, ALogP 2.33, HBA 3, HBD 3, PSA 94.98, QED 0.66
Compound (SMILES): NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccnc(N)c1
InChIKey: JTGZBMUKWFGLIK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 369.86, ALogP 2.62, HBA 4, HBD 3, PSA 101.03, QED 0.66
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(c5ccc(F)cc5F)CC4)c3n2)c1
InChIKey: UXNMHXVQYCSDTB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 506.56, ALogP 3.94, HBA 8, HBD 1, PSA 79.54, QED 0.44
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cccc(CO)c5)nc43)CC2)cc1
InChIKey: PPKZLTMKAKJNMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 585.75, ALogP 3.99, HBA 10, HBD 1, PSA 92.01, QED 0.26
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: WJXACEILBUSAPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 298.31, ALogP 0.96, HBA 7, HBD 2, PSA 100.05, QED 0.73
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCNCC4)c3n2)c1
InChIKey: VLNLIVDYHRPHDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.44, ALogP 1.35, HBA 9, HBD 2, PSA 101.22, QED 0.7
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(Cl)cc5)CC4)c3n2)c1
InChIKey: GSFVUGVRHJRWKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.01, ALogP 3.92, HBA 9, HBD 1, PSA 92.43, QED 0.44
Compound (SMILES): N#CCc1c(C(=O)NCc2ccc(F)c(Br)c2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RAJBNWQWTHKCHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 558.24, ALogP 6.74, HBA 4, HBD 1, PSA 70.71, QED 0.29
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N
InChIKey: VMMYWIVNOAUSPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 493.37, ALogP 6.32, HBA 4, HBD 0, PSA 61.92, QED 0.32
Compound (SMILES): CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIKey: ZMCITDRAZLHOJT-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 518.63, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: MOQCFMZWVKQBAP-UHFFFAOYSA-N
Target: Transforming protein RhoA (SINGLE PROTEIN), Homo sapiens
UniProt: P61586
Assay: Inhibition of RhoC-mediated pathway in human PC3 cells assessed as inhibition of SRE-regulated gene transcription by luciferase reporter gene assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 478.82, ALogP 5.87, HBA 2, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): Cc1ccc2sc(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cc2c1
InChIKey: VUJCDWNPYWBSJU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.35, ALogP 3.94, HBA 6, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): Cn1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c2ccccc21
InChIKey: NPDQVMSMJHIPDQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.29, ALogP 2.91, HBA 6, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): COc1cccc2c(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cn(C)c12
InChIKey: UYENKFIAVMJNOD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.32, ALogP 2.92, HBA 7, HBD 2, PSA 102.32, QED 0.64
Compound (SMILES): Cn1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c2cccc(OCCO)c21
InChIKey: DVSJWUQOJNQBRA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.35, ALogP 2.28, HBA 8, HBD 3, PSA 122.55, QED 0.5
Compound (SMILES): Cc1nc(NC(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)sc1Br
InChIKey: DXBZEWFGCOOOEV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.26, ALogP 3.33, HBA 6, HBD 2, PSA 97.39, QED 0.74
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(SC)s2)cc1C
InChIKey: UMTVKAYORCMVTN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.56, ALogP 2.93, HBA 8, HBD 2, PSA 97.39, QED 0.69
Compound (SMILES): OB(O)c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: XIWHJAWGWMCWOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.18
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(Cl)c1
InChIKey: GWQOJNLUSACQPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.81, ALogP 5.1, HBA 3, HBD 3, PSA 60.94, QED 0.45
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1Br
InChIKey: YQBFPAVJHLRXBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.26, ALogP 5.21, HBA 3, HBD 3, PSA 60.94, QED 0.42
Compound (SMILES): COc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: NVCBOFWOPSGDHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 327.39, ALogP 4.75, HBA 3, HBD 2, PSA 49.94, QED 0.56
Compound (SMILES): OCc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: NIBBSZDCZSIRFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 327.39, ALogP 4.24, HBA 3, HBD 3, PSA 60.94, QED 0.52
Compound (SMILES): NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1C1CCCCC1
InChIKey: MUQOWMZMUVGSPN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 359.9, ALogP 4.18, HBA 2, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(F)c1
InChIKey: TWDCWLXKCXORHJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.43, ALogP 3.44, HBA 2, HBD 2, PSA 62.12, QED 0.76
Compound (SMILES): CC(=O)N1CCc2c([nH]c3ccccc23)C1c1cccc(O)c1
InChIKey: YDOFUJVZLGJPSJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.37, ALogP 3.37, HBA 2, HBD 2, PSA 56.33, QED 0.72
Compound (SMILES): CC(=O)N1CCc2c([nH]c3ccc(C)cc23)C1c1cccc(O)c1
InChIKey: ZNGGYWGHJZJJDR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.39, ALogP 3.68, HBA 2, HBD 2, PSA 56.33, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(O)c1
InChIKey: FFVMXSODOAJZHO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.43, ALogP 3, HBA 3, HBD 3, PSA 82.35, QED 0.68
Compound (SMILES): Cc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cncc(O)c5)nc43)CC2)cc1
InChIKey: CQIAVDKVGABVRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.59, ALogP 3.58, HBA 9, HBD 1, PSA 92.43, QED 0.46
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)c1
InChIKey: XRNPOAWCERFOHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 490.54, ALogP 2.8, HBA 10, HBD 1, PSA 105.32, QED 0.42
Compound (SMILES): CCc1cc(=O)oc2cc(O)ccc12
InChIKey: UNRDBISCGQHNDA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 190.2, ALogP 2.06, HBA 3, HBD 1, PSA 50.44, QED 0.7
Compound (SMILES): CCCc1cc(=O)oc2cc(O)ccc12
InChIKey: GQJVOVBBBZRUBH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 204.22, ALogP 2.45, HBA 3, HBD 1, PSA 50.44, QED 0.76
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2ccc(F)c(F)c2)C1
InChIKey: SECCKSZTLDLXCD-SLSDLSHTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 524.65, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2F)C1
InChIKey: UJALBVDJQHXXIB-JLRUASKGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated human recombinant renin
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 541.11, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): CCc1cc(F)cc(C)c1C(=O)N[C@@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIKey: ZMCITDRAZLHOJT-SANMLTNESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 518.63, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.36
Compound (SMILES): CCc1cc(F)cc(C)c1C(=O)N[C@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIKey: ZMCITDRAZLHOJT-AREMUKBSSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha5beta1 receptor-mediated HEK293 cell adhesion
Measurement: IC50 = 6912 nM (pChEMBL 5.159999847412109)
Descriptors: MW 518.63, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.36
Compound (SMILES): O=C(NCC1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: LCNIUAKKOQHIJA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 296.75, ALogP 3.56, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2nc(C)c(SC)s2)cc1C
InChIKey: LEQXJKNARKRTBG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 421.59, ALogP 3.24, HBA 8, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): CSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)nc1C
InChIKey: DWNWDKRMRCFDSY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 407.56, ALogP 2.59, HBA 8, HBD 3, PSA 108.39, QED 0.64
Compound (SMILES): CCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)sc1SC
InChIKey: GOMWXNSWFQGART-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.59, ALogP 2.84, HBA 8, HBD 3, PSA 108.39, QED 0.59
Compound (SMILES): CCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)sc1OC
InChIKey: RDOOMXMPQGODOC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 405.52, ALogP 2.13, HBA 8, HBD 3, PSA 117.62, QED 0.65
Compound (SMILES): CCc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)nc1C
InChIKey: CKPJEUJAVPSMCJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.52, ALogP 2.43, HBA 7, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): Nc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: BKPZMYMVQWTQPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 312.38, ALogP 4.33, HBA 3, HBD 3, PSA 66.73, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: YBGNBXBXNCHMCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.47, ALogP 4.12, HBA 4, HBD 3, PSA 86.88, QED 0.49
Compound (SMILES): O=C(O)c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: QCCATGCMJIBZLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 341.37, ALogP 4.44, HBA 3, HBD 3, PSA 78.01, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: DJMUWSRTXHJCMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.41, ALogP 4.1, HBA 3, HBD 3, PSA 69.81, QED 0.51
Compound (SMILES): c1ccc2c(c1)NC(c1ccncc1)c1c[nH]c3nccc-2c13
InChIKey: GIBIHBNBNTZABW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 by radiometric assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 298.35, ALogP 4.14, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): CN1CCc2c(c3ccccc3n2/C=C\c2ccccc2)C1
InChIKey: ZLTIDZRETNUAHX-KAMYIIQDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as reduction of histamine-induced intracellular calcium spike at phase 2 treated 20 to 30 seconds after histamine challenge
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 288.39, ALogP 4.26, HBA 2, HBD 0, PSA 8.17, QED 0.68
Compound (SMILES): CN1CCC2C(C1)c1ccccc1N2/C=C/c1ccccc1
InChIKey: IESQFAFNQAYROM-SDNWHVSQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as reduction of histamine-induced intracellular calcium spike at phase 2 treated 20 to 30 seconds after histamine challenge
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 290.41, ALogP 3.97, HBA 2, HBD 0, PSA 6.48, QED 0.83