lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1COCc1ccccc1
InChIKey: ZTQQXSLWESVZAR-WKDCXCOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration of delta receptor was determined in mouse vas deferens
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 444.58, ALogP 4.05, HBA 4, HBD 2, PSA 75.79, QED 0.58
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC3CCCCC3)[C@H](O)[C@@]2(C)O1
InChIKey: RDUBCQLWDMGTNG-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 507.67, ALogP 3.26, HBA 7, HBD 4, PSA 125.32, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccc(F)cc2C1
InChIKey: ILXRQRZSIAELNE-IBGZPJMESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration of delta receptor was determined in mouse vas deferens
Measurement: Kd = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.41, ALogP 2.6, HBA 3, HBD 2, PSA 66.56, QED 0.9
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
InChIKey: KEECCEWTUVWFCV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 277.37, ALogP 1.72, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): C=CCN1CCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: JNAGEIMWCSOQKU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 361.39, ALogP 3.21, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): CCCN1CCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: ASMVKSNPCVNVFO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 363.4, ALogP 3.43, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C=O)c2)C1
InChIKey: UQOWIEJFNPPPBP-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 231.34, ALogP 3.09, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC)[C@H](O)[C@@]2(C)O1
InChIKey: MFZGSDFJDLJWIE-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to Adenylate cyclase 1
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 453.58, ALogP 2.09, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(ccc(O)c3F)O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YDQNHZBACNWIHI-FTJBHMTQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.59, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)C1
InChIKey: HFJQAHIKNXSVRM-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 373.52, ALogP 4.35, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)c(Cl)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DPJBFJCLAIXZQN-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccccn3)[C@@]2(C)O1
InChIKey: KJWSWKJCUSIMQL-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 516.64, ALogP 2.32, HBA 8, HBD 4, PSA 138.21, QED 0.44
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)cc(Cl)c3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KDGZXHYYUFZJAA-VPUSJEBWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): Cc1cc(O)cc2c1O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](c1ccc(O)cc1)S2
InChIKey: MKNABPHBCTZSIS-IZLXSDGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccccc3)[C@@]2(C)O1
InChIKey: AAXYEBSQKCRPDZ-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 515.65, ALogP 2.93, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCC3CCCCC3)[C@@]2(C)O1
InChIKey: DJOLPWJHZINFGR-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 507.67, ALogP 3.26, HBA 7, HBD 4, PSA 125.32, QED 0.43
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: VUEGBGWRCATKQZ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding towards Dopamine receptor D2 using [3H]spiperone from rat striatal membrane
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1
InChIKey: CXRZQTPRIWKZAG-IBGZPJMESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration of delta receptor was determined in mouse vas deferens
Measurement: Kd = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 324.42, ALogP 2.46, HBA 3, HBD 2, PSA 66.56, QED 0.91
Compound (SMILES): CN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: FNUIZCKBCPUNIM-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.34, ALogP 2.72, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CCCN1CCC[C@@H](c2ccccc2)C1
InChIKey: BJGOULYFYANDMK-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCc1cccc([C@@H]2CCCN(CCC)C2)c1
InChIKey: SXCBTZZPBYWDRW-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 245.41, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4COCCN4Cc4ccccc43)c(Cl)c2)cc1
InChIKey: VXGKJYAPPREUNL-VWLOTQADSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 568.07, ALogP 6.13, HBA 5, HBD 1, PSA 71.11, QED 0.31
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C)c2)C1
InChIKey: MMNXTTQJJITNJJ-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C#Cc1cccc([C@@H]2CCCN(CCC)C2)c1
InChIKey: PGAXGWGBGVJKJG-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 227.35, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(Br)c2)C1
InChIKey: YHPPFQXIQZIMOW-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.23, ALogP 4.04, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(SC)c2)C1
InChIKey: DQQBAKJEWKQXPD-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 249.42, ALogP 4, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccc(N)cc3)[C@@]2(C)O1
InChIKey: XGOPHIVBKUAMIV-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 530.66, ALogP 2.51, HBA 8, HBD 5, PSA 151.34, QED 0.29
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN3CCCCC3)[C@@]2(C)O1
InChIKey: SKSXASSXTOSPTG-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 522.68, ALogP 2.17, HBA 8, HBD 4, PSA 128.56, QED 0.4
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NO
InChIKey: CGNMLOKEMNBUAI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.36, ALogP 2.03, HBA 3, HBD 2, PSA 72.39, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)cc1
InChIKey: LZVVYZMWHNBABR-BJKOFHAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 423.53, ALogP 5.01, HBA 6, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): COc1ccc(C2Sc3cc(O)ccc3OC2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DVAHOHVVLYMDAM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 477.63, ALogP 6.23, HBA 6, HBD 1, PSA 51.16, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN)[C@@]2(C)O1
InChIKey: FJXIZONPLCILLJ-LKMRROBQSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.56, ALogP 0.64, HBA 8, HBD 5, PSA 151.34, QED 0.39
Compound (SMILES): CCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: JMGZFNUKIOOZSN-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 337.36, ALogP 3.11, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1
InChIKey: UVOFCKSSQUNXIZ-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 558.76, ALogP 3.51, HBA 6, HBD 4, PSA 120, QED 0.14
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(-c3ccsc3)c2)C1
InChIKey: WKZQYOGJYMCSPM-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 285.46, ALogP 5, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCOC)[C@@]2(C)O1
InChIKey: ABSVJDSEPWWKHF-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 469.58, ALogP 1.33, HBA 8, HBD 4, PSA 134.55, QED 0.35
Compound (SMILES): CC1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3cccc(O)c3)cc2)CC1
InChIKey: NJSJNSRAGFPCKF-WUFINQPMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.63, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCOC)[C@H](O)[C@@]2(C)O1
InChIKey: DHXAJBAYFHOCQQ-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 469.58, ALogP 1.33, HBA 8, HBD 4, PSA 134.55, QED 0.35
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(CC#N)c2)C1
InChIKey: RURTXDUFVIOALE-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 242.37, ALogP 3.34, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1
InChIKey: IDOXKFDPDOIUMG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.35, ALogP 1.81, HBA 5, HBD 0, PSA 56.05, QED 0.8
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCNS(=O)(=O)N1CCOCC1)NO
InChIKey: RMDYHDHTWWNFHG-NOZRDPDXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 630.21, ALogP 1.91, HBA 7, HBD 5, PSA 166.17, QED 0.11
Compound (SMILES): CCCC(CCC)C(N)=O
InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 143.23, ALogP 1.69, HBA 1, HBD 1, PSA 43.09, QED 0.62
Compound (SMILES): C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey: ARHWPKZXBHOEEE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.66, ALogP 2.53, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCNC3CCCCCC3)cc2)c1
InChIKey: HAPHHDHJYACFIS-URLMMPGGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 491.65, ALogP 6.76, HBA 6, HBD 3, PSA 70.95, QED 0.25
Compound (SMILES): O=S(=O)(Oc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1)C(F)(F)F
InChIKey: GHZCAYNGRYIDPW-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.46, ALogP 4.34, HBA 4, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: LDJWHJQMWPYZLV-NRFANRHFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was evaluated for the inhibition of Tissue type plasminogen activator (tissue plasminogen activator)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.54, ALogP 2.21, HBA 5, HBD 3, PSA 125.58, QED 0.37
Compound (SMILES): CC(C)NNC(=O)c1ccncc1
InChIKey: NYMGNSNKLVNMIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 179.22, ALogP 0.72, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCC(C)C)[C@@]2(C)O1
InChIKey: ZBKSQQJSQLPWBZ-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 467.6, ALogP 2.34, HBA 7, HBD 4, PSA 125.32, QED 0.47
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCC)[C@@]2(C)O1
InChIKey: VTPXFLGJFIPVMM-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 453.58, ALogP 2.09, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCC3)cc2)c1
InChIKey: CABPHYRAHPMSMC-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.57, ALogP 5.54, HBA 6, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CCCN1CCCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: NSTMABOREYEUNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 377.43, ALogP 3.82, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCOCC3)cc2)c1
InChIKey: YHGHMFOYFUPMEB-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 465.57, ALogP 4.78, HBA 7, HBD 2, PSA 71.39, QED 0.54
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-GHOZHQTGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: SUPYJIZPADRWLK-WYEYVKMPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 564.72, ALogP 2.74, HBA 9, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): CCCN1CCC[C@@H](c2ccccc2OS(=O)(=O)C(F)(F)F)C1
InChIKey: IQMKIUFAVWKRQY-GFCCVEGCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for in vitro binding affinity against cloned mammalian dopamine autoreceptor (DA) receptors expressed in CHO-K1 cells [3H]-spiperone as radioligand
Measurement: Ki = 3113 nM (pChEMBL 5.510000228881836)
Descriptors: MW 351.39, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZBIAKUMOEKILTF-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: IC50 = 4954 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.63, ALogP 5.75, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(Oc2cc3ccccc3[nH]2)cc1
InChIKey: ZVNRWOLYWGGLNB-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 626.78, ALogP 9.13, HBA 4, HBD 4, PSA 120.88, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: XHZMTTZICDAOHN-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: In vitro antagonism of LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 3 in HEK293T cell lines
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: XHZMTTZICDAOHN-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: In vitro ability to antagonize LPA-evoked [35S]GTP-gamma-S binding to lysophosphatidic acid receptor 1 in HEK293T cell lines
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: HADCYVFNVGINJC-RPBOFIJWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.62, ALogP 3.55, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): c1ccc([C@H]2C[C@@H]2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-MNOVXSKESA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell membranes
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): c1ccc([C@@H]2C[C@H]2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-WDEREUQCSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): Oc1cccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: NAULYXADLNIEES-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): COc1cccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4COCCN4Cc4ccccc43)c(Cl)c2)c1
InChIKey: OYXSDPJBBYGUKY-VWLOTQADSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.07, ALogP 6.13, HBA 5, HBD 1, PSA 71.11, QED 0.31
Compound (SMILES): CN(C)CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: RTQWWGKTAVZDQB-NOZRDPDXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 537.15, ALogP 4.09, HBA 5, HBD 4, PSA 110.77, QED 0.14
Compound (SMILES): C=CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: LWSMSVQQKULODQ-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 226.32, ALogP 2.92, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: XRTJYEIMLZALBD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(S(=O)(=O)N(C)C)c2)C1
InChIKey: KXDIYSZQVVAYOA-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.46, ALogP 2.53, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): c1ccc(CN2CCC(CCCc3noc4ccccc34)CC2)cc1
InChIKey: WNFJUFWSHLTWLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 334.46, ALogP 5.06, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(NS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: SWFXFUUQMZDQAK-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 350.41, ALogP 3.54, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccc(O)cc1-c1ccccc1
InChIKey: KRNFPVYITPSSLI-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 554.05, ALogP 5.83, HBA 5, HBD 2, PSA 82.11, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1cc(O)ccc1-c1ccccc1
InChIKey: MKRPOUZKVVZDGR-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 554.05, ALogP 5.83, HBA 5, HBD 2, PSA 82.11, QED 0.33
Compound (SMILES): CC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: MCWNRJVMXBUUPG-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): CNc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FHJRKGXJBXPBGA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 240.33, ALogP 4.01, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: LSMURAIEDPUFAG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor was measured
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 297.31, ALogP 3.9, HBA 5, HBD 1, PSA 81.19, QED 0.59
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChIKey: LEBVLXFERQHONN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: YGGFNZNCDVBJQV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor was measured
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 286.76, ALogP 4.64, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccc3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: TWZCFUMUHHRAON-ZERDJVMZSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 557.68, ALogP 3.5, HBA 8, HBD 3, PSA 131.39, QED 0.36
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OBJZIYFSENTWIJ-WYEYVKMPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 549.71, ALogP 3.83, HBA 8, HBD 3, PSA 131.39, QED 0.35
Compound (SMILES): CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21
InChIKey: RIOXQFHNBCKOKP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.32, ALogP 2.57, HBA 5, HBD 2, PSA 85.25, QED 0.85
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(N)c2)C1
InChIKey: JQISQMHONBYOCE-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 218.34, ALogP 2.86, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CCNC(=O)/C=C/c1cccc(Br)c1
InChIKey: LDCXGZCEMNMWIL-VOTSOKGWSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q695T7
Assay: Affinity On-target Cellular interaction: (Detection of membrane depolarisation induced by amino acid transport using a FLIPR kit, CHO-BC cells) EUB0002537a SLC6A19
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 254.13, ALogP 2.6, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCC1
InChIKey: FQLSDZRDGGRNBU-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 221.3, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CCCN1CCC=C(c2csc(N)n2)C1
InChIKey: VJPANQWIZQHGMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]N-propylnorapomorphine binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 223.34, ALogP 2.22, HBA 4, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): CN(C)CCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: AKBLTSXPRUVMOS-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.41, ALogP 2.69, HBA 3, HBD 0, PSA 30.27, QED 0.82
Compound (SMILES): CCCCc1nn(-c2ccc(Cl)cc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CIUOFTJZTOKFNH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 575.5, ALogP 7.14, HBA 7, HBD 1, PSA 98.58, QED 0.18
Compound (SMILES): Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: WKRCOZSCENDENK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: YUHRAIOIGREIIQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 553.57, ALogP 2.49, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2C)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: VSGAZLWPVDJAMV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 549.61, ALogP 2.66, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(=O)OC)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: TXIZDDIQCJLCAI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The binding affinity was measured towards human purified trypsin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 514.54, ALogP 3.49, HBA 8, HBD 3, PSA 153.16, QED 0.24
Compound (SMILES): CCCCNC(=O)OC1C[C@H]2CCC1C2
InChIKey: NKHCFCYNTBJWOA-WHXUTIOJSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Compound was evaluated for irreversible inhibition of Horse serum Butyrylcholinesterase
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 211.3, ALogP 2.7, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): C=CCNC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C
InChIKey: RNJZMSPKIZZLPD-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 451.56, ALogP 1.87, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): C=CCNC(=O)O[C@H]1[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]2(C)[C@H]1OC(C)=O
InChIKey: HHDUOSGLNRNKOV-VYHDIKPLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 493.6, ALogP 2.44, HBA 8, HBD 3, PSA 131.39, QED 0.39
Compound (SMILES): COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: IURHJAMYHLDNBR-IRLDBZIGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 524.06, ALogP 3.31, HBA 6, HBD 4, PSA 133.83, QED 0.17
Compound (SMILES): O=N[O-].[Na+]
InChIKey: LPXPTNMVRIOKMN-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 47.01, ALogP 0.14, HBA 2, HBD 1, PSA 49.66, QED 0.31
Compound (SMILES): COc1ccc2sc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2n1
InChIKey: ZENQPOAIMJIBQI-AWEZNQCLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 474.57, ALogP 1.25, HBA 8, HBD 4, PSA 164.49, QED 0.23
Compound (SMILES): CCCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: RBAZQAAINJJBRX-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 242.37, ALogP 3.54, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCO)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OPONMKGBDLZKIW-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 497.59, ALogP 1.25, HBA 9, HBD 4, PSA 151.62, QED 0.32
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccc(N)cc3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: LMFLESJDFBQALN-ZERDJVMZSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 572.7, ALogP 3.08, HBA 9, HBD 4, PSA 157.41, QED 0.23
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccn3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: PSLUFJFHTBIXMW-WYEYVKMPSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 558.67, ALogP 2.89, HBA 9, HBD 3, PSA 144.28, QED 0.35
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCCN1CCOCC1)NO
InChIKey: MWWSEQIBKWJTDA-VPUSJEBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 579.18, ALogP 3.86, HBA 6, HBD 4, PSA 120, QED 0.13
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCN2CCOCC2)cc1
InChIKey: VGTPSCHBTJBJOQ-FTJBHMTQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 530.71, ALogP 2.73, HBA 6, HBD 4, PSA 120, QED 0.22
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CC3CC3)C2)c1
InChIKey: RWFSSGIYTQCWMB-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 240.35, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCOC)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: DIDPKRFZFROQIV-VYHDIKPLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 511.61, ALogP 1.9, HBA 9, HBD 3, PSA 140.62, QED 0.28
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WYEWOIOFHXNSNW-IAPPQJPRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 600.78, ALogP 3.29, HBA 6, HBD 5, PSA 167.69, QED 0.16
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)N1CCOCC1)NO
InChIKey: VQWLMWWSSYJPOW-NOZRDPDXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 579.14, ALogP 2.99, HBA 6, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN(C)C)cc1
InChIKey: FWRANZUQAGPBMV-FTJBHMTQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 516.73, ALogP 3.74, HBA 5, HBD 4, PSA 110.77, QED 0.15
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIKey: FUPVQKDKIXJWIU-AWEZNQCLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 463.97, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.29
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2nnc(-c4ccccc4)o2)N3C)cc1
InChIKey: MRDOIVGFARRMGI-UEKLYDJUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 359.47, ALogP 4.78, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1nnc(-c2ccccc2)o1
InChIKey: BTMJKIPIYJYOOV-OAHAVBBTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter using [3H]paroxetine in rat frontal cortex
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc3c(c2)nc(O)n3Cc2ccccc2)c1
InChIKey: IFPXBLQVJULITA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor was measured
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 4.37, HBA 5, HBD 1, PSA 81.19, QED 0.44
Compound (SMILES): Oc1nc2cc(-c3cccc(Cl)c3)ccc2n1Cc1ccccc1
InChIKey: JTJWERWUFWISDB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor was measured
Measurement: Ki = 3127 nM (pChEMBL 5.5)
Descriptors: MW 334.81, ALogP 5.11, HBA 3, HBD 1, PSA 38.05, QED 0.57