lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCCO)cc3)nc2c1
InChIKey: PBQQARXSOJOXMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 311.34, ALogP 2.09, HBA 4, HBD 3, PSA 101.23, QED 0.61
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3Cn3cnnc3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: MTQJRLOYMGLQTO-LOSJGSFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 493.06, ALogP 3.75, HBA 6, HBD 0, PSA 57.5, QED 0.52
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3Cn3cncn3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: ZYQPHOHSRNFELI-LOSJGSFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 493.06, ALogP 3.75, HBA 6, HBD 0, PSA 57.5, QED 0.52
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3Cn3ccnn3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: PZQFUMFNMKPOJL-LOSJGSFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 493.06, ALogP 3.75, HBA 6, HBD 0, PSA 57.5, QED 0.52
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCC(O)C4)cc3)nc2c1
InChIKey: GMVQPWWWGAQROO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 337.38, ALogP 2.62, HBA 4, HBD 3, PSA 101.23, QED 0.68
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCC(O)CC4)cc3)nc2c1
InChIKey: NMQTYYCKJZLFKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.41, ALogP 3.01, HBA 4, HBD 3, PSA 101.23, QED 0.67
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3Cn3cccn3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: XYEZUYUICZOZJH-IZZNHLLZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 492.07, ALogP 4.36, HBA 5, HBD 0, PSA 44.61, QED 0.51
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(O[C@H]4CC[C@@H](CO)CC4)cc3)nc2c1
InChIKey: PKRGVSAGNQDZDA-AKAXFMLLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 365.43, ALogP 3.26, HBA 4, HBD 3, PSA 101.23, QED 0.65
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: QGFKHRZNGAUKOW-LOSJGSFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.07, ALogP 4.17, HBA 4, HBD 0, PSA 30.03, QED 0.64
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(O[C@H]4CC[C@H](CO)CC4)cc3)nc2c1
InChIKey: PKRGVSAGNQDZDA-SAZUREKKSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.43, ALogP 3.26, HBA 4, HBD 3, PSA 101.23, QED 0.65
Compound (SMILES): CCN(CC)Cc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: FCVPZGZBOHLZSH-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.13, ALogP 4.95, HBA 4, HBD 0, PSA 30.03, QED 0.52
Compound (SMILES): CC(C)CN(Cc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1)CC(C)C
InChIKey: HDDGSGDDNMFTPV-IOWSJCHKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 553.24, ALogP 6.23, HBA 4, HBD 0, PSA 30.03, QED 0.35
Compound (SMILES): COCCN(C)Cc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: PXQQGBGLLVYWAF-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 513.13, ALogP 4.19, HBA 5, HBD 0, PSA 39.26, QED 0.5
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN3CCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: BLWVSAPRRKQRHV-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 495.11, ALogP 4.71, HBA 4, HBD 0, PSA 30.03, QED 0.58
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN3CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: HDFXTRWAPSCSBM-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 509.14, ALogP 5.1, HBA 4, HBD 0, PSA 30.03, QED 0.54
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN3CCNCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: GOBHJBHDLZVCNF-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 510.13, ALogP 3.52, HBA 5, HBD 1, PSA 42.06, QED 0.65
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN3CCN(C)CC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: ZECQNJBJFAZORD-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 524.15, ALogP 3.86, HBA 5, HBD 0, PSA 33.27, QED 0.57
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN3CCC(N)CC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: UPCSXJYYAWJGTD-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 524.15, ALogP 4.04, HBA 5, HBD 1, PSA 56.05, QED 0.62
Compound (SMILES): CC(C)CNCc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: CSAGVTFZGBVXIA-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 497.13, ALogP 4.86, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CNCCN)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: ONKJPBSTNUHLAL-LOSJGSFVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.09, ALogP 3.16, HBA 5, HBD 2, PSA 64.84, QED 0.56
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccncc3)ccc2c1Nc1ccccc1
InChIKey: OBJHDFMKQVUEBP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.39, ALogP 4.14, HBA 4, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): CNCCNCc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: DSMVKRSZKKNVTJ-IZZNHLLZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 498.12, ALogP 3.42, HBA 5, HBD 2, PSA 50.85, QED 0.52
Compound (SMILES): COc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1
InChIKey: FEJHAAZUNGXWER-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 370.41, ALogP 4.15, HBA 5, HBD 2, PSA 90.13, QED 0.55
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CNC3CNC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: HCDOGUUVURWOGZ-IZZNHLLZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 496.1, ALogP 3.17, HBA 5, HBD 2, PSA 50.85, QED 0.62
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccncc3)ccc2c1Nc1ccc(F)cc1
InChIKey: NXPFAOXWSXJWJY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.38, ALogP 4.28, HBA 4, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): CSc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1
InChIKey: FBDWMDWIWNPBBU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.48, ALogP 4.86, HBA 5, HBD 2, PSA 80.9, QED 0.48
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN(C)C3CNC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: VBFZVGNTNUWTFQ-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 510.13, ALogP 3.52, HBA 5, HBD 1, PSA 42.06, QED 0.62
Compound (SMILES): CN(C)c1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1
InChIKey: BMHFQIHPHJDVOI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.46, ALogP 4.21, HBA 5, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1
InChIKey: UBHGMZGDQSDQFP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.47, ALogP 4.93, HBA 5, HBD 2, PSA 90.13, QED 0.48
Compound (SMILES): Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1C
InChIKey: BIICXZWYHQOUEQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.44, ALogP 4.76, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CC3CCNCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: CCFHTGXMQLCUQJ-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 509.14, ALogP 4.65, HBA 4, HBD 1, PSA 38.82, QED 0.62
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccncc3)ccc2c1Nc1ccc(F)c(F)c1
InChIKey: VLKNXMVJPAISFY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.37, ALogP 4.42, HBA 4, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CNc3cccnc3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: OHSFUYVBJLWCRQ-WUFINQPMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.11, ALogP 5.12, HBA 5, HBD 1, PSA 51.71, QED 0.47
Compound (SMILES): Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1F
InChIKey: AFMOWMCQHKYJGZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.4, ALogP 4.59, HBA 4, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): Cc1cc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)ccc1F
InChIKey: GIEDFHMKWZKURX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.4, ALogP 4.59, HBA 4, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CNc3ccccc3N)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: FBIQPSLTXDNNNP-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 532.13, ALogP 5.31, HBA 5, HBD 2, PSA 64.84, QED 0.4
Compound (SMILES): Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1Cl
InChIKey: KHTNGBCHHAESCM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.86, ALogP 5.1, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): Cc1cc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)ccc1Cl
InChIKey: KWSHDKRTUQGIHB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.86, ALogP 5.1, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): CC(C)CN(Cc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1)C(=O)CCN
InChIKey: UTAJQDGTADLYIO-URLMMPGGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 568.21, ALogP 4.45, HBA 5, HBD 1, PSA 73.12, QED 0.46
Compound (SMILES): COc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1F
InChIKey: UCTLQMSCRIEVRP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.4, ALogP 4.29, HBA 5, HBD 2, PSA 90.13, QED 0.53
Compound (SMILES): CN1CCC(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)C1
InChIKey: ATHMGOYFJBTTHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 336.4, ALogP 2.41, HBA 4, HBD 2, PSA 84.24, QED 0.77
Compound (SMILES): COc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1Cl
InChIKey: YXUCTKRVPIAYAN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.86, ALogP 4.8, HBA 5, HBD 2, PSA 90.13, QED 0.5
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCN(Cc5ccccc5)C4)cc3)nc2c1
InChIKey: BOTRTLWNSISBAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.49, ALogP 3.98, HBA 4, HBD 2, PSA 84.24, QED 0.5
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccncc3)ccc2c1Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: OMOGUFMUUGHDFX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.83, ALogP 5.69, HBA 5, HBD 2, PSA 90.13, QED 0.4
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: OVQIYFUAFBWVPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 364.45, ALogP 3.19, HBA 4, HBD 2, PSA 84.24, QED 0.7
Compound (SMILES): CCOc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1F
InChIKey: JLVSJRHQDIMQIU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.43, ALogP 4.68, HBA 5, HBD 2, PSA 90.13, QED 0.49
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCCNC4)cc3)nc2c1
InChIKey: KXSKDAVOXPPJKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 336.4, ALogP 2.46, HBA 4, HBD 3, PSA 93.03, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1F
InChIKey: UFGGXCHHCHMEKD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.46, ALogP 5.07, HBA 5, HBD 2, PSA 90.13, QED 0.46
Compound (SMILES): CN(C)CCCOc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1
InChIKey: OQFBSGVYYODJLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 338.41, ALogP 2.66, HBA 4, HBD 2, PSA 84.24, QED 0.65
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccncc3)ccc2c1Nc1ccon1
InChIKey: GIDFDMVEGDPOIH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 331.34, ALogP 3.13, HBA 6, HBD 2, PSA 106.93, QED 0.59
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIKey: AFJNYFFOQKLPAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.48, ALogP 3.58, HBA 4, HBD 2, PSA 84.24, QED 0.62
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccncc3)ccc2c1Nc1n[nH]c2ccccc12
InChIKey: YFWDSODSWUACKP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 380.41, ALogP 4.02, HBA 5, HBD 3, PSA 109.58, QED 0.44
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccncc3)ccc2c1Nc1cccc2[nH]ncc12
InChIKey: PHKXBPMGQNESSE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.41, ALogP 4.02, HBA 5, HBD 3, PSA 109.58, QED 0.44
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccccc3)ccc2c1Nc1ccccc1
InChIKey: XSGJSPUOBKKYMS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.4, ALogP 4.74, HBA 3, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccccc12
InChIKey: XHFDRKMTZJYJBK-PWSUYJOCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 214.31, ALogP 2.83, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIKey: LXESEUGTMJGWTQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.43, ALogP 5.05, HBA 3, HBD 2, PSA 68.01, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc([N+](=O)[O-])o1
InChIKey: BEEHSUPOPGWGQH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS mediated phosphorylation using SYEGNSYTFIDPTQ as substrate after 80 mins by fluorescence polarization
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 315.33, ALogP 3.43, HBA 5, HBD 1, PSA 88.62, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIKey: FUKCDGACXJGKBQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.42, ALogP 4.75, HBA 4, HBD 2, PSA 77.24, QED 0.53
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccc(F)cc3)ccc2c1Nc1ccccc1
InChIKey: WTSIADWBVGYWLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 357.39, ALogP 4.88, HBA 3, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccc(C(F)(F)F)cc3)ccc2c1Nc1ccccc1
InChIKey: KGILQDBAQIPZBT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.39, ALogP 5.76, HBA 3, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCNCC4)cc3)nc2c1
InChIKey: WXZRMYZBRMGJSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 336.4, ALogP 2.46, HBA 4, HBD 3, PSA 93.03, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])o1
InChIKey: BIQWNNXDPVEAPZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): CN1CCC(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)CC1
InChIKey: JNDMRSCVAIUCCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 350.42, ALogP 2.8, HBA 4, HBD 2, PSA 84.24, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(C)C)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@H](C(C)C)N(C)C)c1
InChIKey: SKRQEVGQQHAXMU-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 525.18, ALogP 5.68, HBA 4, HBD 0, PSA 30.03, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1ccc([N+](=O)[O-])o1
InChIKey: KEDMDDATTCMNLU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.32, ALogP 1.85, HBA 6, HBD 2, PSA 100.65, QED 0.66
Compound (SMILES): CN(C)CC1CC1c1n[nH]c2ccc(C#N)cc12
InChIKey: LJOGQAFQXBMQQW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 240.31, ALogP 2.1, HBA 3, HBD 1, PSA 55.71, QED 0.89
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)nc2)C(=O)NC(=O)NC1=O
InChIKey: VPVGVAGTYSVBFL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.37, ALogP 1.92, HBA 7, HBD 2, PSA 115.85, QED 0.51
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccc(Br)cc3)ccc2c1Nc1ccccc1
InChIKey: DJOUYDQKNHDDPU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.29, ALogP 5.51, HBA 3, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): CCOCCC1(Nc2ccc(Oc3ccc(F)cc3)nc2)C(=O)NC(=O)NC1=O
InChIKey: OVQQZYABPYQSFZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 402.38, ALogP 1.96, HBA 7, HBD 3, PSA 118.65, QED 0.46
Compound (SMILES): CN(C)CC1CC1c1c[nH]c2ncccc12
InChIKey: QYVBCOJBWDWCSE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 215.3, ALogP 2.23, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): CCCN(CC)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: DOASZIZDFJMGIM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.68, HBA 5, HBD 1, PSA 88.62, QED 0.62
Compound (SMILES): CC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: RJCWIAPKBSNOLS-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 539.16, ALogP 5.25, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): CCCN(CCC)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: DFVMDUGIFBWANI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 4.07, HBA 5, HBD 1, PSA 88.62, QED 0.58
Compound (SMILES): CN(C)CC1CC1c1cnc2ccccn12
InChIKey: PDMUJEVXLBKYFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 215.3, ALogP 2, HBA 3, HBD 0, PSA 20.54, QED 0.78
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(C)C)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CN(C)C)C(C)C)c1
InChIKey: BMMGOGXSWCPOBQ-LBRLCBGXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 582.23, ALogP 4.8, HBA 5, HBD 1, PSA 59.13, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1Nc1ccccc1)c1ccc([N+](=O)[O-])o1
InChIKey: BYZIOOQPQORZLC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.31, ALogP 4.18, HBA 5, HBD 2, PSA 97.41, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C(C)C)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIKey: ZNDISASWORBMME-VATRQPNGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 596.26, ALogP 5.19, HBA 5, HBD 1, PSA 59.13, QED 0.41
Compound (SMILES): CN(C)CC1CC1c1csc2ccccc12
InChIKey: AQBBMDYZYWMBQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 231.36, ALogP 3.57, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1N1CCC1)c1ccc([N+](=O)[O-])o1
InChIKey: NBIVMEQICGBAGR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.28, ALogP 2.65, HBA 5, HBD 1, PSA 88.62, QED 0.69
Compound (SMILES): CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1)C(C)C
InChIKey: GTTORKQZYXUEKC-HFASVGIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 572.17, ALogP 4.28, HBA 5, HBD 2, PSA 67.92, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1
InChIKey: YMTSANIGINUOFH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.41, ALogP 4.62, HBA 4, HBD 2, PSA 91.8, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](C)N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: QNTAFNXCHAAUJZ-DQFIBICCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 572.17, ALogP 4.41, HBA 5, HBD 2, PSA 81.91, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)CCN)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: SXZKHCLLCRXMHC-HFASVGIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.17, ALogP 4.41, HBA 5, HBD 2, PSA 81.91, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)c1
InChIKey: YECZAECEWZHDSR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 364.41, ALogP 4.62, HBA 4, HBD 2, PSA 91.8, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)CN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: FUIMTGKZSKSGAU-IARZGTGTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 622.18, ALogP 5.29, HBA 5, HBD 2, PSA 81.91, QED 0.4
Compound (SMILES): NC(=O)c1cnc2cc(-c3ccc(N)cc3)ccc2c1Nc1ccccc1
InChIKey: UQNXHBKCNBETEC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cfms
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.41, ALogP 4.33, HBA 4, HBD 3, PSA 94.03, QED 0.48
Compound (SMILES): CNCC(=O)N[C@@H](CC(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: CQGIRLQWAZCVCA-NHKHRBQYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 636.2, ALogP 5.55, HBA 5, HBD 2, PSA 67.92, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)CN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: QCTVDNMXPAHHCW-JBOQNHBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 650.23, ALogP 5.9, HBA 5, HBD 1, PSA 59.13, QED 0.35
Compound (SMILES): CN(C)CC1CC1c1cnc2ccccc2c1
InChIKey: IRSPOVOLBHRLDQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 226.32, ALogP 2.9, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](C)N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: UDTYAJUDWQPEAI-URENDEMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 636.2, ALogP 5.68, HBA 5, HBD 2, PSA 81.91, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: UDTYAJUDWQPEAI-OUEGXDDWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 636.2, ALogP 5.68, HBA 5, HBD 2, PSA 81.91, QED 0.37
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCCNC4)cc3)nc2c1
InChIKey: AMTUNJZIRPFUCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.42, ALogP 2.71, HBA 4, HBD 3, PSA 93.03, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: MNHIMAXVJTXTPI-NHKHRBQYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 636.2, ALogP 5.68, HBA 5, HBD 2, PSA 81.91, QED 0.35
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCNCC4)cc3)nc2c1
InChIKey: UAGGEYIEZHEDQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.42, ALogP 2.71, HBA 4, HBD 3, PSA 93.03, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: OWQSNMHDTXCBSD-YPKYBTACSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 664.26, ALogP 6.29, HBA 5, HBD 1, PSA 59.13, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CNC1)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: JBMFMWRIVIDCKM-JBOQNHBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 648.21, ALogP 5.55, HBA 5, HBD 2, PSA 67.92, QED 0.37
Compound (SMILES): CC(C)C[C@H](NS(C)(=O)=O)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: UMBFVDQXXOOUPO-IARZGTGTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 643.22, ALogP 5.77, HBA 5, HBD 1, PSA 72.96, QED 0.38
Compound (SMILES): CN(C)CC1CC1c1cncc2ccccc12
InChIKey: LOCUTCDCZZSFNM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 226.32, ALogP 2.9, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc([N+](=O)[O-])o1
InChIKey: OORUPZVGNHKYDK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  66900 nM (pChEMBL 4.175000190734863)
Descriptors: MW 301.3, ALogP 3.04, HBA 5, HBD 1, PSA 88.62, QED 0.69
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(F)cc3)nc2)C(=O)N1
InChIKey: XTGSXSLCZLEGOR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 384.32, ALogP 1.24, HBA 6, HBD 2, PSA 117.7, QED 0.77
Compound (SMILES): CNCC1CC1c1cccc2ccccc12
InChIKey: GUAHRXPLMKTNME-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 211.31, ALogP 3.16, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1N1C=CC=CC=C1)c1ccc([N+](=O)[O-])o1
InChIKey: PJKUAPADAKZPKK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.31, ALogP 3.84, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): CC1CCCCN1c1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: WUDRMYQQZKAPEW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 329.36, ALogP 3.82, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): CC1CCCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)C1
InChIKey: GAKBUDJFUFUSED-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 329.36, ALogP 3.68, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): O=C1NC(=O)C2(CCS(=O)(=O)N2c2ccc(Oc3ccc(F)cc3)nc2)C(=O)N1
InChIKey: GCZMDMHHGVIXIT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 420.38, ALogP 0.66, HBA 7, HBD 2, PSA 134.77, QED 0.7
Compound (SMILES): CN(C)CC1CC1c1cccc2ccccc12
InChIKey: AEWPIBYOYSOWAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 225.34, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC1CC(C)CN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)C1
InChIKey: RXWSPCMNUBQQNB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 343.38, ALogP 3.92, HBA 5, HBD 1, PSA 88.62, QED 0.67
Compound (SMILES): CC1(C)CC2(C(=O)NC(=O)NC2=O)N(c2ccc(Oc3ccc(F)cc3)nc2)C1=O
InChIKey: HQIWKIYXGMOLSK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7.33 nM (pChEMBL 8.130000114440918)
Descriptors: MW 412.38, ALogP 1.88, HBA 6, HBD 2, PSA 117.7, QED 0.74
Compound (SMILES): CC1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: ZBWQNLDDTPCSDQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.36, ALogP 3.68, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): CN1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: ICWQOMBLDBHQHC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 330.34, ALogP 2.19, HBA 6, HBD 1, PSA 91.86, QED 0.68
Compound (SMILES): CCN(C)CC1CC1c1cccc2ccccc12
InChIKey: HPZAIKAZTLALFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 239.36, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCN(CC)CC1CC1c1cccc2ccccc12
InChIKey: IEQWDRKPIYMURI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 253.39, ALogP 4.29, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C1NC(=O)C2(CCCC(=O)N2c2ccc(Oc3ccc(F)cc3)nc2)C(=O)N1
InChIKey: GTZIJWRUYJNVLH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 398.35, ALogP 1.63, HBA 6, HBD 2, PSA 117.7, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])o1
InChIKey: DHVHARBJHYISLV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.42, ALogP 3.77, HBA 6, HBD 1, PSA 91.86, QED 0.52
Compound (SMILES): CNCC1CC1c1cccc2cc(C#N)ccc12
InChIKey: JUYWPKNJPYGGJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 236.32, ALogP 3.03, HBA 2, HBD 1, PSA 35.82, QED 0.89
Compound (SMILES): O=C1NC(=O)C2(CNC(=O)N2c2ccc(Oc3ccc(F)cc3)nc2)C(=O)N1
InChIKey: DJCAIEAYZGFFDA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.31, ALogP 0.65, HBA 6, HBD 3, PSA 129.73, QED 0.67
Compound (SMILES): CCNCC1CC1c1cccc2cc(C#N)ccc12
InChIKey: XBSVPEQHMQFQLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 250.34, ALogP 3.42, HBA 2, HBD 1, PSA 35.82, QED 0.9
Compound (SMILES): CN(C)CC1CC1c1cccc2cc(C#N)ccc12
InChIKey: UOTMBQUAJZORIE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): CN1CC2(C(=O)NC(=O)NC2=O)N(c2ccc(Oc3ccc(F)cc3)nc2)C1=O
InChIKey: QZZFSRYCXAPMRI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 399.34, ALogP 0.99, HBA 6, HBD 2, PSA 120.94, QED 0.74
Compound (SMILES): CCN(CC)CC1CC1c1cccc2cc(C#N)ccc12
InChIKey: ZOIIDMMMKOZKED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 278.4, ALogP 4.16, HBA 2, HBD 0, PSA 27.03, QED 0.82
Compound (SMILES): N#Cc1ccc2c(C3CC3CN3CCCC3)cccc2c1
InChIKey: QBJJPNRNLRBFDP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 276.38, ALogP 3.91, HBA 2, HBD 0, PSA 27.03, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1N1CCC(O)CC1)c1ccc([N+](=O)[O-])o1
InChIKey: DZBLHPFYHMMAOC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 331.33, ALogP 2.4, HBA 6, HBD 2, PSA 108.85, QED 0.66
Compound (SMILES): O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(F)cc3)nc2)C(=O)N1
InChIKey: AOSUTMRBALZLRS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 370.34, ALogP 1.72, HBA 6, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): CN(Cc1ccccc1)CC1CC1c1cccc2cc(C#N)ccc12
InChIKey: CNKNXWRXIHFQMC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.44, ALogP 4.95, HBA 2, HBD 0, PSA 27.03, QED 0.66
Compound (SMILES): CN(C)CC1CC1c1cccc2c(C#N)cccc12
InChIKey: QDLBXJOPGVUQLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 250.34, ALogP 3.38, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1N1CCC(CO)CC1)c1ccc([N+](=O)[O-])o1
InChIKey: GXDBMNMCRHJVBM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 345.36, ALogP 2.65, HBA 6, HBD 2, PSA 108.85, QED 0.64
Compound (SMILES): O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(Br)cc3)nc2)C(=O)N1
InChIKey: CWOIBYBXJSRSGT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 431.25, ALogP 2.34, HBA 6, HBD 2, PSA 100.63, QED 0.72
Compound (SMILES): CNCC1CC1c1ccc2ccccc2c1
InChIKey: WNXYOSHOVPAGPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 211.31, ALogP 3.16, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1N1CCC(CCO)CC1)c1ccc([N+](=O)[O-])o1
InChIKey: STKYHMXEZBWKKZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of ATP-induced autophosphorylation of cFMS tyrosine kinase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.38, ALogP 3.04, HBA 6, HBD 2, PSA 108.85, QED 0.61
Compound (SMILES): CN(C)CC1CC1c1ccc2ccccc2c1
InChIKey: HCOYSMZXQIWWOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 225.34, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.77