lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIKey: FXCQFMQQYXADPE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity at human Alpha-1B adrenergic receptor.
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 431.54, ALogP 3.12, HBA 5, HBD 2, PSA 77.13, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)Nc2cccc(C)c2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: OQHMQQKPMNGVFR-IOJUSPAISA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 2315.63
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(OCCO)nc2cc1OCCO
InChIKey: HKZHBMYWZFUQLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.56, ALogP 3.63, HBA 9, HBD 2, PSA 112.39, QED 0.35
Compound (SMILES): Cc1ccc(CN(C)C(=O)N2C(=O)C[C@@H]2Cc2ccccc2)cc1
InChIKey: IYJJQHDYSQZMHO-SFHVURJKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.41, ALogP 3.39, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1C(=O)C[C@@H]1Cc1ccccc1
InChIKey: OIEKHNNGEYPVTH-KRWDZBQOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.38, ALogP 2.99, HBA 4, HBD 0, PSA 83.76, QED 0.47
Compound (SMILES): Cc1cccc(OCC(O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)c1
InChIKey: QNDDXCZGZXSBCC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for Beta-1 adrenergic receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.55, ALogP 1.93, HBA 6, HBD 2, PSA 82.11, QED 0.68
Compound (SMILES): C=CC[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: UBEULTXFXCQWQL-ROUUACIJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 335.41, ALogP 2.94, HBA 3, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)[C@H](O)c2ccc(O)c(N=[N+]=[N-])c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XSLNADGNECLEOY-CASJGOPRSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1106.24
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)[C@H](O)c2ccc(O)c(N)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: SHBCEJNLBCGEPX-CASJGOPRSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1080.24
Compound (SMILES): COc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
InChIKey: BQFSXRKNQWALDP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 466.53, ALogP 4.26, HBA 8, HBD 1, PSA 92.16, QED 0.42
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(N3CCOCC3)nc2cc1OCCO
InChIKey: MVGFOISECUJJPH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 521.61, ALogP 4.09, HBA 9, HBD 1, PSA 95.4, QED 0.38
Compound (SMILES): COc1cc2nc(C)nc(-c3cc(O)cc(O)c3)c2cc1OC
InChIKey: WLRAPPMYQCJEFC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 312.33, ALogP 3.03, HBA 6, HBD 2, PSA 84.7, QED 0.77
Compound (SMILES): CS[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: QKWOVFQEKXZOQF-HOTGVXAUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.44, ALogP 2.48, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2CCCCC2)cc1
InChIKey: MVEPSFJZKBVDHV-UXHICEINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.6, ALogP 2.11, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): CCS(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1CCCCC1
InChIKey: ZNTBEHZFMMNDRG-CABCVRRESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.53, ALogP 1.06, HBA 5, HBD 2, PSA 107.02, QED 0.45
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCOCC1)[C@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO
InChIKey: NFRICHJLQIOONF-SJORKVTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.46, ALogP 0.93, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)[C@H](O)c2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DZJHKYNEIKEAII-WTANLFMKSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1110.23
Compound (SMILES): COc1ccccc1C1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: NLRALOPNDFSYJZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity at human Alpha-1B adrenergic receptor.
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 418.5, ALogP 3.06, HBA 5, HBD 2, PSA 83.12, QED 0.52
Compound (SMILES): CC(CN(C)C)OC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: NPQRAZZHGPQCKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.54, ALogP 0.09, HBA 10, HBD 2, PSA 161.65, QED 0.53
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)Cc2ccc3c(c2)CC(O)O3)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DULUVSWVIXJZRU-HJQSVNFOSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1075.27
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)Cc2ccc(O)c(O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZIUUKZWWRPCDLZ-FAEXWCCJSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1049.23
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)Cc2ccc(O)c(C=O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JPVDXPWMPZWHDO-BQVKPKMMSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1061.24
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N
InChIKey: FBMYKMYQHCBIGU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 363.46, ALogP 3.39, HBA 4, HBD 3, PSA 81.07, QED 0.57
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(OCCCO)nc2cc1OCCO
InChIKey: QKYCKCRBBBMXMF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.59, ALogP 4.02, HBA 9, HBD 2, PSA 112.39, QED 0.29
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc2cc1OCCO
InChIKey: JSKVJOHFPHMSJD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 652.79, ALogP 7.5, HBA 9, HBD 1, PSA 101.39, QED 0.12
Compound (SMILES): CCOC(=O)COc1cc2nc(C)nc(-c3cc(OCC4CC4)cc(OCC4CC4)c3)c2cc1OC
InChIKey: RYADKLVXEBSPMG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.57, ALogP 5.13, HBA 8, HBD 0, PSA 89, QED 0.32
Compound (SMILES): CCOc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
InChIKey: IERONGKSISNSFX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 480.56, ALogP 4.65, HBA 8, HBD 1, PSA 92.16, QED 0.38
Compound (SMILES): O=C(O)CCC/C=C\CC1C2CCC(O2)C1/C=N/NC(=O)Nc1ccccc1
InChIKey: QJLBOUDSUVHNPR-BOCBRTGQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes
Measurement: Kd = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.46, ALogP 3.79, HBA 4, HBD 3, PSA 100.02, QED 0.26
Compound (SMILES): O=C(O)Cc1cccc(CC2C3CCC(O3)C2/C=N/NC(=O)Nc2ccccc2)c1
InChIKey: AGZOJGNFCHGAFI-ZVHZXABRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: The compound was tested for inhibition of specific binding of [3H]-SQ 29,548 to thromboxane A2 receptor in human platelet membranes
Measurement: Kd = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.47, ALogP 3.46, HBA 4, HBD 3, PSA 100.02, QED 0.48
Compound (SMILES): COC(=O)c1onc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1C(=O)OC
InChIKey: GTKJTMXIYWLGNR-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in human; Moderately active
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 513.5, ALogP 2.22, HBA 10, HBD 0, PSA 145.55, QED 0.31
Compound (SMILES): O=C(O)CCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21
InChIKey: YRGSHIFWTACIDR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested for binding affinity against glycine site of NMDA receptor using [3H]glycine as a radioligand.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.28, ALogP 1.97, HBA 5, HBD 2, PSA 97.09, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)cc1
InChIKey: IRBWGGQXMBAYQL-YADHBBJMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.64, ALogP 2.65, HBA 6, HBD 2, PSA 116.25, QED 0.38
Compound (SMILES): CCS(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: ZVAKMIZOMSWYGQ-SJORKVTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.57, ALogP 1.6, HBA 5, HBD 2, PSA 107.02, QED 0.44
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)C1C5
InChIKey: BBXYTWYGJXPWTP-RFTKNZGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 415.49, ALogP 4, HBA 5, HBD 2, PSA 66.07, QED 0.62
Compound (SMILES): CN(C)CCOCCOC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: VICPJUSXWWJNBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.56, ALogP -0.28, HBA 11, HBD 2, PSA 170.88, QED 0.32
Compound (SMILES): CN(C)CCOC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: IIOQCHDSPPQIPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.51, ALogP -0.3, HBA 10, HBD 2, PSA 161.65, QED 0.53
Compound (SMILES): CCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: LQGPNFSDWYQHAY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 246.31, ALogP 0.85, HBA 4, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): CNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: SPDFYEGKQZMPHC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 232.29, ALogP 0.46, HBA 4, HBD 3, PSA 65.52, QED 0.71
Compound (SMILES): CC(C)COC(=O)c1ccccc1NCC1=NCCN1
InChIKey: CBLUHSHTFYFAED-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.35, ALogP 1.91, HBA 5, HBD 2, PSA 62.72, QED 0.78
Compound (SMILES): COc1cc2nc(C)nc(-c3cc(OC(C)C)cc(OC(C)C)c3)c2cc1OC
InChIKey: FJTGABKAKGWFTC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.49, ALogP 5.2, HBA 6, HBD 0, PSA 62.7, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: BZZFDOAWNMBVEQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 275.35, ALogP 2.06, HBA 5, HBD 2, PSA 62.72, QED 0.83
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
InChIKey: FGESEXRYOVBTIB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated for its ability to inhibit PDE4A.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.56, ALogP 4.82, HBA 7, HBD 1, PSA 82.93, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c2ccc3ccccc3n2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: IRSSJQWQQQLRPC-WPOCPHTMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 2337.63
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NCc2ccccc2OC(F)(F)F)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: DMDGGOUQAILUHE-BSTVPHSNSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 2356.6
Compound (SMILES): O=C(c1ccc2c(c1)OCCCO2)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: OUXCGKOYHDWGBF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding affinity for Estrogen receptor alpha (ER alpha) receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.46, ALogP 6.35, HBA 5, HBD 1, PSA 68.9, QED 0.33
Compound (SMILES): COC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ARLVVNDAGKSXKV-WOUKDFQISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 425.61, ALogP 0.95, HBA 7, HBD 2, PSA 89.63, QED 0.56
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12
InChIKey: ZRDGYJAMDSHROJ-RPBOFIJWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.75, ALogP 3.86, HBA 6, HBD 2, PSA 110.26, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: FODAAEGGNDJNFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal Growth Factor Receptor (EGFR) autophosphorylation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.97, ALogP 4.87, HBA 7, HBD 2, PSA 99.51, QED 0.31
Compound (SMILES): CCCN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: PTYZKNZXNKWTEF-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): O=C(CCCCCCC(=O)c1cccnc1)NO
InChIKey: AAHQDWBMLVLXAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 250.3, ALogP 2.11, HBA 4, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): CC(C)c1ccc(N2CCN(CCn3cnc4c5ccccc5nc-4c3O)CC2)cc1
InChIKey: KNUUIOPRZQVRMC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity at human Alpha-1B adrenergic receptor.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 4.19, HBA 6, HBD 1, PSA 57.42, QED 0.53
Compound (SMILES): CC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC2)cc1
InChIKey: PDCJPFURXZYCSG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity at human Alpha-1B adrenergic receptor.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 448.59, ALogP 3.85, HBA 6, HBD 1, PSA 61.34, QED 0.5
Compound (SMILES): CC[C@H](Nc1ncnc2c1ncn2-c1ccccc1)c1ccccc1
InChIKey: KOEVJHYBDHDPOK-KRWDZBQOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 329.41, ALogP 4.38, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): c1ccc(Nc2ncnc3c2ncn3-c2ccccc2)cc1
InChIKey: UKZXHZUTIYUUII-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 287.33, ALogP 3.56, HBA 5, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): CC[C@@H](Nc1ncnc2c1ncn2-c1ccccc1)c1ccccc1
InChIKey: KOEVJHYBDHDPOK-QGZVFWFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 329.41, ALogP 4.38, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): Cn1cnc2c(Nc3ccccc3)ncnc21
InChIKey: STTSYIXNIOADQX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 225.25, ALogP 2.11, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): COc1ccc(C(=O)CCCCCC(=O)NO)cc1
InChIKey: NIGGAQZXTHMKPL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 265.31, ALogP 2.33, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C(CCCCCCC(=O)c1ccccc1)NO
InChIKey: DPHGSTLAQCKOFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 249.31, ALogP 2.72, HBA 3, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): O=C(CCCCCC(=O)c1ccccc1)NO
InChIKey: IHUNPXAEVKBAPH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 235.28, ALogP 2.33, HBA 3, HBD 2, PSA 66.4, QED 0.33
Compound (SMILES): CN1CCC(C2=CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1
InChIKey: MVRLLCOTIWCMOM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 by displacement of [3H]-SCH- radioligand in rat striatal membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.86, ALogP 5.35, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)C1C5
InChIKey: ZFMVWAWSKLAVOE-RFTKNZGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2c(C#N)cnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: PNKFULCCPOFCJC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal Growth Factor Receptor (EGFR) autophosphorylation
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 417.47, ALogP 3.88, HBA 7, HBD 1, PSA 85.63, QED 0.4
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc(Cl)cc1)C(=O)NCCc1ccccc1
InChIKey: TVQLWHYXBOTZLE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 6329 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.99, ALogP 5.3, HBA 2, HBD 4, PSA 86.02, QED 0.28
Compound (SMILES): O=C(c1ccccc1NCC1=NCCN1)N1CCCC1
InChIKey: SMQKTFWONSPSLZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 272.35, ALogP 1.34, HBA 4, HBD 2, PSA 56.73, QED 0.87
Compound (SMILES): c1ccc(-n2cnc3c(NC4CCCC4)ncnc32)cc1
InChIKey: HMTXZOPPYXBLIU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 279.35, ALogP 3.17, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c2ccc(-c3ccccc3)cc2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: TYECABKGPRHKFC-IKZQWZEBSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of amino terminally biotinylated E-76 peptide binding to immobilized fVIIa
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2362.68
Compound (SMILES): C[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IAEZIXRNFMNQOS-TZQXKBMNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.58, ALogP 1.33, HBA 6, HBD 2, PSA 80.4, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GLPYFEIMSDFUHC-IOSLPCCCSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 411.58, ALogP 0.3, HBA 7, HBD 3, PSA 100.63, QED 0.49
Compound (SMILES): CS(=O)(=O)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)C1CC1
InChIKey: QHRUJPVXLYJUEM-MSOLQXFVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.58, ALogP 1.74, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CCn1cnc2c(NC3CCCCC3)ncnc21
InChIKey: ZKBBSCAFNVXZSZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.33, ALogP 2.59, HBA 5, HBD 1, PSA 55.63, QED 0.9
Compound (SMILES): COc1ccc(C(=O)CCCCCCC(=O)NO)cc1
InChIKey: LIOTZVIDBXLBAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 279.34, ALogP 2.72, HBA 4, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)CCCCCCC(=O)NO
InChIKey: MFYBAPSRZVMJKO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 279.34, ALogP 2.72, HBA 4, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)C1C5
InChIKey: LPVOUWAEPOIKJA-ILNWSAEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 457.57, ALogP 3.39, HBA 5, HBD 1, PSA 59, QED 0.72
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2C(=O)/C(=C/c2ccccc2)C[C@@]3(O)C1C5
InChIKey: AGJZWNFWABFJAS-PASJRWPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 443.54, ALogP 3.69, HBA 5, HBD 1, PSA 59, QED 0.58
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)C1C5
InChIKey: KIKDBGIHSKQHMV-WTZMOYRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 379.46, ALogP 2.28, HBA 5, HBD 2, PSA 70.61, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(C(=O)O)cccc2c1
InChIKey: VAWFFNJAPKXVPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human Protein-tyrosinephosphatase 1B (PTP1B)
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 216.19, ALogP 2.24, HBA 2, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QDRQEEPEBNONJL-KQZFZZGISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required against HIV-1 protease
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 539.74, ALogP 4, HBA 6, HBD 3, PSA 90.9, QED 0.45
Compound (SMILES): COCCOC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: PFXDRFNBOIJAJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.47, ALogP -0.21, HBA 10, HBD 2, PSA 167.64, QED 0.43
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(C(=O)OCCO)c2)s1
InChIKey: DWHRUNBXOXGNOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.44, ALogP -0.86, HBA 10, HBD 3, PSA 178.64, QED 0.49
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: GJRUPTCKZNHKDR-UKTHLTGXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.41, ALogP -0.88, HBA 8, HBD 2, PSA 161.78, QED 0.7
Compound (SMILES): O=C(OC1CCCCC1)c1ccccc1NCC1=NCCN1
InChIKey: JGDIYDHZAMLQDC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.39, ALogP 2.59, HBA 5, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): O=C(OC1CCCC1)c1ccccc1NCC1=NCCN1
InChIKey: LQIINDYUOVEHJZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 287.36, ALogP 2.2, HBA 5, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)ccc1-c1cnco1
InChIKey: AQDNGSYSMVZSTM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the inosine monophosphate dehydrogenase -II (IMPDH-II) enzyme
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.31, ALogP 3.6, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)C(F)(F)F
InChIKey: LRVIJTRFTUQDKW-CABCVRRESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.52, ALogP 2.1, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WUHZZVWKGCJQHU-IOSLPCCCSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.7, ALogP -0.72, HBA 8, HBD 4, PSA 126.65, QED 0.58
Compound (SMILES): CS(=O)(=O)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)C1CCCC1
InChIKey: ARFFCGXUOISSHZ-UXHICEINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of HFC MMP-1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.64, ALogP 2.52, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)Cc2ccc(O)c(CC/C=C\C(=O)OC)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VELZWMAUTIGNJS-RCJQJBAESA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1145.36
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)Cc2ccc(O)c(CC/C=C/C(=O)OC)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VELZWMAUTIGNJS-MTCXQNRHSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1145.36
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)Cc2ccc(O)c(CCO)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: LSIMKAYAOQPVPD-ZWCVPZMSSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1077.28
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3SC[C@@H]21
InChIKey: OMQYELRKBALQJF-GXTWGEPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for agonist binding affinity by measuring displacement of [3H]NPA from Human Dopamine receptor D2L expressed in CHO K-1 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3SC[C@@H]21
InChIKey: OMQYELRKBALQJF-JSGCOSHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for agonist binding affinity by measuring displacement of [3H]NPA from Human Dopamine receptor D2L expressed in CHO K-1 cells
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3SC[C@H]21
InChIKey: OMQYELRKBALQJF-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for agonist binding affinity by measuring displacement of [3H]NPA from Human Dopamine receptor D2L expressed in CHO K-1 cells
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): O=C(c1ccc(F)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: NLZMIQVDKOLBLI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 382.39, ALogP 6.33, HBA 3, HBD 1, PSA 50.44, QED 0.37
Compound (SMILES): CCCN1CCOC2c3cc(O)ccc3SCC21
InChIKey: OMQYELRKBALQJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D2L expressed in CHO K-1 cells
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): O=C(c1cccc(F)c1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: PLHHIAUBWIVAFR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.39, ALogP 6.33, HBA 3, HBD 1, PSA 50.44, QED 0.37
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@@H]21
InChIKey: YOILXOMTHPUMRG-GXTWGEPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D2L expressed in CHO K-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): O=C(c1ccccc1NCC1=NCCN1)N1CCCCC1
InChIKey: CNOGTSVNRSSSOR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.38, ALogP 1.73, HBA 4, HBD 2, PSA 56.73, QED 0.89
Compound (SMILES): Oc1ccc(/C=N/c2nc3ccccc3s2)cc1
InChIKey: QUOYEPXINAMZHB-OQLLNIDSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): c1ccc(CNC2C3N(Cc4ccccc4)C4C(N2Cc2ccccc2)N(Cc2ccccc2)C2(CC2N3Cc2ccccc2)N4Cc2ccccc2)cc1
InChIKey: FOCGCZOQTHYKAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against acetylcholinesterase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 722.98, ALogP 8.1, HBA 6, HBD 1, PSA 28.23, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2CCO
InChIKey: VAQOTZQDXZDBJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 179.18, ALogP -0.6, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): O=C(c1ccc(Br)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: HXLHGSKSFRXBQP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 443.3, ALogP 6.95, HBA 3, HBD 1, PSA 50.44, QED 0.31
Compound (SMILES): CN1CC=C(C2=CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1
InChIKey: YZVNDQNRVZGAEI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 by displacement of [3H]-SCH- radioligand in rat striatal membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.84, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OC(=O)N(C)C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: VAGCBEBNRFICRM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]- Dexamethasone from glucocorticoid receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 470.57, ALogP 6.51, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccc(Cl)cc1-3
InChIKey: ANIOYQXTAMMUKZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity was measured for modulation of hPR-B (human progesterone receptor) in co-transfected CV-1 cells.
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COCCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: GPUZIHLGFQGDPQ-FOWTUZBSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.49, ALogP -0.78, HBA 10, HBD 1, PSA 160.01, QED 0.44
Compound (SMILES): COc1ccccc1Cc1c(C(=O)c2ccc(C)cc2C)oc2cc(O)ccc12
InChIKey: SMBUBSGAYWTILQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.45, ALogP 5.59, HBA 4, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1cccc(C(=O)OCCO)c1
InChIKey: OVOBPZNPMLDJLC-RVDMUPIBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.47, ALogP -1.43, HBA 10, HBD 2, PSA 171.01, QED 0.53
Compound (SMILES): C[N+](C)(C)CC(=O)O
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-O
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 118.16, ALogP -0.22, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)[C@H](O)c2cc(I)c(O)c(I)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GCXHJUVLEQZXCU-YMBFVZQJSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1317.02
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)[C@H](O)c2ccc(O)c(I)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: MJHHWVSCOREXCK-CASJGOPRSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1191.13
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)[C@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DQXPFAADCTZLNL-JQMOYGRJSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1065.23
Compound (SMILES): C(=N/c1nc(-c2ccccc2)cs1)\c1ccccc1
InChIKey: WNQLXXHCCUAUIQ-GZTJUZNOSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition Assay: Reaction mixtures consisting of 25 μL (1 unit/well) of Jack bean (Canavalia ensiformis) urease, 55 μL of buffer at pH 6.8, 100 mM of urea, and 5 μL of various concentrations of test compounds were incubated at 30° C. for 15 min in 96-well plates. Subsequently 45 μL phenol reagents (1% w/v phenol and 0.005% w/v sodium nitroprussside), and 70 μL of alkali reagent (0.5% w/v NaOH and 0.1% w/v NaOCl) were added to each well. Urease activity through indophenols method was confirmed by the production of ammonia, as described by Weatherburn [12]. After 50 min, the increasing absorbance at 630 nm was measured in a microplate reader SpectraMax M2 (Molecular Devices, CA, USA). All reactions were performed in triplicate in a final volume of 200 μL.
Measurement: IC50 = 16760 nM (pChEMBL 4.78000020980835)
Descriptors: MW 264.35, ALogP 4.56, HBA 3, HBD 0, PSA 25.25, QED 0.64
Compound (SMILES): Cc1csc(/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIKey: USLUAHPXKJTFST-WUXMJOGZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.28, ALogP 3.11, HBA 5, HBD 0, PSA 68.39, QED 0.48
Compound (SMILES): Clc1ccccc1CNC1C2N(Cc3ccccc3Cl)C3C(N1Cc1ccccc1Cl)N(Cc1ccccc1Cl)C1(CC1N2Cc1ccccc1Cl)N3Cc1ccccc1Cl
InChIKey: MZIFHACUWTVLDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against acetylcholinesterase
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 929.65, ALogP 12.02, HBA 6, HBD 1, PSA 28.23, QED 0.12
Compound (SMILES): Cc1ccccc1OCC(O)CNCc1ccc(-n2ccnc2)cc1
InChIKey: NZOGFGXEMJWMEH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for Beta-1 adrenergic receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.42, ALogP 2.71, HBA 5, HBD 2, PSA 59.31, QED 0.66
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4cccc5ccccc45)CC3)nnc2n1
InChIKey: WKSHXOLOZIUZTA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 300 nM DTT
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.48, ALogP 1.45, HBA 9, HBD 2, PSA 122.97, QED 0.52