lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N1Cc2ccccc2CC1C(=O)OCc1ccccc1
InChIKey: VSPFTTLGBQIAGY-BCAKTTGJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 709.8, ALogP 3.56, HBA 9, HBD 3, PSA 179.13, QED 0.14
Compound (SMILES): CN(C(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: HKNIKNNEHMJCMH-PZWMIYICSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 711.82, ALogP 3.68, HBA 9, HBD 3, PSA 179.13, QED 0.12
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)C1Sc1ccccc1)c1cccnc1
InChIKey: GMYBUCVGSASGRX-BWDMCYIDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV-1 protease
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.54, ALogP 3.34, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N
InChIKey: KLVDUSUYBDMJKR-SANMLTNESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.57, ALogP 3.99, HBA 5, HBD 2, PSA 101.45, QED 0.41
Compound (SMILES): COc1c(C(=O)NCCN2CCc3ccccc3C2)cc(Br)c2ccccc12
InChIKey: LQOYFQQIZFEVDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 131.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 439.35, ALogP 4.4, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3cc(Br)cc(OC)c3OC)[nH]1)CC2
InChIKey: NSOZZCMSSAVDQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 487.39, ALogP 5.04, HBA 5, HBD 1, PSA 55.95, QED 0.51
Compound (SMILES): O=C1Cc2c(OCCNCCCc3c[nH]c4ccccc34)ccc(F)c2N1
InChIKey: RTTDUHNRPAYWKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 367.42, ALogP 3.4, HBA 3, HBD 3, PSA 66.15, QED 0.53
Compound (SMILES): O=C1Cc2c(OCCN3Cc4ccccc4C3)ccc(F)c2N1
InChIKey: AAMLBIYNFUAPCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 312.34, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): NCCOc1ccc(F)c2c1CC(=O)N2
InChIKey: SGAXOBUAZNCOOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 210.21, ALogP 0.66, HBA 3, HBD 2, PSA 64.35, QED 0.77
Compound (SMILES): c1ccc(CCCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: WAEZNKITENLEHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 321.46, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): c1ccc(CCCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: OKYMAHKMFAOGDT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 307.44, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1ccc2c(c1)[C@@](C#Cc1ccccc1)(C(F)(F)F)NC(=O)N2
InChIKey: SZTJYDIUXMQWOG-KRWDZBQOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.31, ALogP 3.64, HBA 2, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=S(=O)([O-])CCS.[Na+]
InChIKey: XOGTZOOQQBDUSI-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 142.2, ALogP -0.2, HBA 3, HBD 2, PSA 54.37, QED 0.41
Compound (SMILES): CC(C)C#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)cc21
InChIKey: NGWVYSWPARAEKU-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 300.25, ALogP 3.38, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CN1C(=O)C(=O)c2cc(I)ccc21
InChIKey: FVRVCKWJOSBBDD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 287.06, ALogP 1.45, HBA 2, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1
InChIKey: DKYSPBYJPANYMD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cccc(-c3ccccc3)c2O)cc1
InChIKey: PDIGNHUONMVTCD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 331.38, ALogP 3.6, HBA 3, HBD 4, PSA 99.2, QED 0.43
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1
InChIKey: LIQBSSKISKBOEY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.4, ALogP 4.23, HBA 3, HBD 4, PSA 99.2, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
InChIKey: LCZHEVMEFIWLIR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: ADHWBQJSZDSPQA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 300.27, ALogP 1.84, HBA 5, HBD 4, PSA 142.34, QED 0.29
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1
InChIKey: ODZWKBYVMFXDCN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.17, ALogP 2.69, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): Cc1ccc(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: SGKBIEPVPVUJQZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)C(C(=O)O)C1
InChIKey: JABCDTCHIXBREY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.68, ALogP 5.22, HBA 3, HBD 1, PSA 81.16, QED 0.4
Compound (SMILES): c1ccc(CCN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: MNHUJIIOTISGCW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 293.41, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): COc1ccc(O)c(O)c1Cc1cccc2ccccc12
InChIKey: PQDJZMOZQMHPRX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.32, ALogP 3.85, HBA 3, HBD 2, PSA 49.69, QED 0.72
Compound (SMILES): CC(C)C#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)c(Cl)c21
InChIKey: CBCBHUXKGGPUMX-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 334.7, ALogP 4.03, HBA 1, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): O=C1Nc2cccc(F)c2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIKey: VPLLJIUFAJVSBV-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 298.24, ALogP 3.13, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1
InChIKey: OTPNDVKVEAIXTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 mediated phosphorylation of cdc25C
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.4, ALogP 4.61, HBA 5, HBD 1, PSA 65.26, QED 0.39
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3[nH]c4ccccc4c3c3c(c21)C(=O)NC3=O
InChIKey: RPSCADUVKLRNEB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.35, ALogP 3.85, HBA 3, HBD 3, PSA 86.98, QED 0.4
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=N)N)cc2)c(O)c1
InChIKey: IWWNYSKXHWHTRN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 314.35, ALogP 2.35, HBA 4, HBD 5, PSA 120.46, QED 0.43
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCNC4)c3O)nc2cc1F
InChIKey: JTWPXAPBCSEZRE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.37, ALogP 2.1, HBA 5, HBD 5, PSA 120.04, QED 0.36
Compound (SMILES): C[C@H]1CC[C@@H](Oc2cccc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)c2O)CC1
InChIKey: PGCMJGUJHGYJLK-TXEJJXNPSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)nc2c1
InChIKey: FKTVUGSKIYLIGS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.37, ALogP 4.01, HBA 4, HBD 4, PSA 108.01, QED 0.33
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](CO)C1
InChIKey: VLRLIJPIWNCLSY-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.68, ALogP 5.73, HBA 3, HBD 1, PSA 67.33, QED 0.41
Compound (SMILES): O=C1N(Cc2cccc(C(=O)C(F)(F)F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(C(=O)C(F)(F)F)c1
InChIKey: AMNCJZAOSZGEBS-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 698.66, ALogP 6.56, HBA 5, HBD 2, PSA 98.15, QED 0.14
Compound (SMILES): COc1ccc(O)c(O)c1Cc1ccc2ccccc2c1
InChIKey: RZXDIACCYNZRSE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 280.32, ALogP 3.85, HBA 3, HBD 2, PSA 49.69, QED 0.72
Compound (SMILES): Cc1ccc(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1
InChIKey: KHBZXIDRVFFHBT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 284.32, ALogP 2.26, HBA 3, HBD 5, PSA 111.23, QED 0.44
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cccc(Cl)c2O)cc1
InChIKey: FKUAJSCZSYQJSF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 289.72, ALogP 2.58, HBA 3, HBD 4, PSA 99.2, QED 0.52
Compound (SMILES): Cc1cc(Br)c(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: LTXLJGIDFWWEQI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.2, ALogP 3, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)c(F)c2)c1
InChIKey: GDPHNLIBJUAUNC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 413.19, ALogP 2.98, HBA 3, HBD 4, PSA 99.2, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: ZFZOHFAASQHWER-OLUZHXLYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 697.79, ALogP 3.34, HBA 9, HBD 4, PSA 187.92, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: BPBSCJWDFWAHGU-IZNNDHRXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 727.86, ALogP 6.28, HBA 6, HBD 5, PSA 154.41, QED 0.08
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccc(O)cc2)[C@H](C(=O)O)C1
InChIKey: VKUYTWCMPHUTRM-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 524.66, ALogP 5.52, HBA 4, HBD 2, PSA 104.63, QED 0.38
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OCC4CCCNC4)c3O)nc2cc1F
InChIKey: TYKNBRGVFCIVAT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 383.43, ALogP 2.74, HBA 5, HBD 5, PSA 120.04, QED 0.34
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O
InChIKey: JLZFMWSDAGXYQF-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.66, ALogP 5.82, HBA 3, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)cc2c1
InChIKey: ZLSGXUVBYIIXKU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 343.39, ALogP 4.62, HBA 3, HBD 4, PSA 95.12, QED 0.32
Compound (SMILES): CCCCCN(C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C[C@H]1C(=O)O)c1ccccc1
InChIKey: NMDYNRKZGOCBLO-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 514.63, ALogP 5.83, HBA 3, HBD 1, PSA 84.4, QED 0.38
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1
InChIKey: LWIVKHBGLMJTDY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.65, ALogP 6.36, HBA 2, HBD 0, PSA 47.1, QED 0.38
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccc(/C=C/C(=O)O)o3)ccc21
InChIKey: FXIYONDVRKHBDT-JXMROGBWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.42, ALogP 5.39, HBA 2, HBD 1, PSA 50.44, QED 0.77
Compound (SMILES): O=CNCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: HQWXWRKHMDXFBT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.55, ALogP 3.18, HBA 4, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: WZKBBAOFHGSLQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.54, ALogP 4.76, HBA 5, HBD 0, PSA 28.48, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: IUIOIGDUPSHYOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 411.57, ALogP 3.75, HBA 6, HBD 0, PSA 37.71, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: CPTSTFKVXWZGEV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to human Dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 462.45, ALogP 5.54, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): C[C@H]1CCC[C@H](Oc2cccc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)c2O)C1
InChIKey: AJFFZXMHLLIFML-RYUDHWBXSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): C[C@H]1CC(C)(C)C[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: QAFICSIYHGIBDO-VOJFVSQTSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.47, ALogP 4.56, HBA 4, HBD 4, PSA 108.01, QED 0.38
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](OCCN)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: VCZHYLFAPHFKOG-INQNAKBFSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1094.31
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIKey: OCZZSQRGBFEJLE-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 508.66, ALogP 5.82, HBA 3, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2cc1F
InChIKey: HGCWQYNOYKMTPT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.39, ALogP 3.68, HBA 4, HBD 4, PSA 108.01, QED 0.42
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: NSUDDASMRZSVON-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 342.37, ALogP 3.39, HBA 4, HBD 4, PSA 108.01, QED 0.42
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: WFTWQOAJPRPDNQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 314.32, ALogP 2.76, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2cc1Cl
InChIKey: ZKCSMEOONDAYCX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 370.84, ALogP 4.19, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC[C@H]4CCCN4)c3O)nc2cc1F
InChIKey: OQUWSJYELDQMCU-SNVBAGLBSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.4, ALogP 2.49, HBA 5, HBD 5, PSA 120.04, QED 0.35
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OCC4CCCO4)c3O)nc2cc1F
InChIKey: YLUBBMAMBPRAKF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.38, ALogP 2.92, HBA 5, HBD 4, PSA 117.24, QED 0.41
Compound (SMILES): CC(C)N(C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1)C(C)C
InChIKey: QZTHQSMXUIULBO-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.25, HBA 3, HBD 1, PSA 84.4, QED 0.73
Compound (SMILES): C[C@H]1CCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: VHCWDBADFMDZND-QFYYESIMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 368.41, ALogP 3.93, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](CCO)C1
InChIKey: LYDQFMSNIMOEFB-MUUNZHRXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.71, ALogP 6.12, HBA 3, HBD 1, PSA 67.33, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(Cl)cc1
InChIKey: ADKKRGJSHOWGCZ-YPKYBTACSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 732.23, ALogP 3.99, HBA 9, HBD 4, PSA 187.92, QED 0.1
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc(Br)c3)o2)S1
InChIKey: QZGIBSQRUJENCA-GHXNOFRVSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.19, ALogP 4.03, HBA 4, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OTJDEIZGUFRGLL-FQLPYIGMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 537.62, ALogP 3.06, HBA 4, HBD 6, PSA 153.1, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCc1ccccc1
InChIKey: KSSFXQGOOWDTLV-QAXCHELISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 711.82, ALogP 3.38, HBA 9, HBD 4, PSA 187.92, QED 0.09
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIKey: NILHIHZZUYRAJS-VJGNERBWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 649.75, ALogP 2.54, HBA 9, HBD 4, PSA 187.92, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCC(=O)N3C)CC1
InChIKey: ZVSMANBKDHUTOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity towards 5-hydroxytryptamine 1A receptor in membranes from bovine hippocampus using [3H]OH-DPAT
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 381.48, ALogP 2.42, HBA 5, HBD 0, PSA 45.25, QED 0.8
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: NPWDRTZQIHHHNK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase in yeast-based screen
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): C(=C\c1c[nH]cn1)\CCc1ccccc1
InChIKey: GDDNXXWEGREXCA-UITAMQMPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in an assay with K+-evoked depolarization-induced release of [3H]histamine from synaptosomes of rat cerebral cortex
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 198.27, ALogP 3.06, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): COc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: RJQKKTLAFODUMP-MDZDMXLPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.54, ALogP 6.2, HBA 3, HBD 1, PSA 59.67, QED 0.61
Compound (SMILES): CC1CN(C(=O)N(c2ccccc2)c2ccccc2)C(C)CN1C(=O)N(c1ccccc1)c1ccccc1
InChIKey: IZBDDCUHDIOAAN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.63, ALogP 7.3, HBA 2, HBD 0, PSA 47.1, QED 0.29
Compound (SMILES): C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: CMCDWLMEDRBWIR-GTNSWQLSSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): CC1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N(c1ccccc1)c1ccccc1
InChIKey: URCZJSKTKVZELY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.61, ALogP 6.91, HBA 2, HBD 0, PSA 47.1, QED 0.31
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccc(I)cc2)[C@H](C(=O)O)C1
InChIKey: USFBOLZTRQZABH-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 634.56, ALogP 6.42, HBA 3, HBD 1, PSA 84.4, QED 0.23
Compound (SMILES): O=C(Nc1cc(F)ccc1F)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIKey: NFZJDVXEIPIQQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.4, ALogP 4.83, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccc(Br)cc2)[C@H](C(=O)O)C1
InChIKey: SWWPPOWWYRUOSM-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 587.56, ALogP 6.58, HBA 3, HBD 1, PSA 84.4, QED 0.3
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)S1
InChIKey: XKNSKYLKHDXQLT-GHXNOFRVSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 339.29, ALogP 4.29, HBA 4, HBD 1, PSA 59.31, QED 0.83
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(OC)c2)[C@H](C(=O)O)C1
InChIKey: AESSEABGCWSSDX-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.69, ALogP 5.83, HBA 4, HBD 1, PSA 93.63, QED 0.34
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(C)c2)[C@H](C(=O)O)C1
InChIKey: JDWYBLDTKFOTBH-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 522.69, ALogP 6.13, HBA 3, HBD 1, PSA 84.4, QED 0.36
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(Br)c2)[C@H](C(=O)O)C1
InChIKey: BPEKKOHQNKHLFT-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 587.56, ALogP 6.58, HBA 3, HBD 1, PSA 84.4, QED 0.3
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccc(C(=O)O)cc2)[C@H](C(=O)O)C1
InChIKey: XJUNQKKEQZRWQC-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 552.67, ALogP 5.52, HBA 4, HBD 2, PSA 121.7, QED 0.33
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)CCC1
InChIKey: UKQBTMIUJAZTON-ZRJJSESCSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.54, ALogP 4.16, HBA 4, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): COc1c(O)cccc1CC1=C(C)CCC2C(C)(C)CCC[C@]12C
InChIKey: LKSJWYMXAWCGEV-AVKWCDSFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of Cholesterol ester transfer protein (CETP)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 328.5, ALogP 5.89, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): Clc1cccc(-n2nncc2-c2ccncc2)c1
InChIKey: MGWICGXEHUUKCB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by colorimetric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 256.7, ALogP 2.98, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): Cc1cnc(NC(=O)C2C(=O)N3c4ccccc4CCc4cccc2c43)s1
InChIKey: NZLBOMCMDOVSEF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 375.45, ALogP 3.95, HBA 4, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)C1C(=O)N2c3ccccc3CCc3cccc1c32
InChIKey: PJXDFVUCESIRMW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 361.43, ALogP 3.64, HBA 4, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)C1C(=O)N2c3ccc(F)cc3Cc3cccc1c32
InChIKey: UMKXKBIIWWXELN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 442.48, ALogP 4.65, HBA 5, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: ZFZOHFAASQHWER-OJDZSJEKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 697.79, ALogP 3.34, HBA 9, HBD 4, PSA 187.92, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N1C(C(=O)c2ccccc2)CC[C@H]1C(=O)OCc1ccccc1
InChIKey: LBDMSDYWHMMTGM-NHNJACEWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 751.84, ALogP 3.85, HBA 10, HBD 3, PSA 196.2, QED 0.09
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: CMCDWLMEDRBWIR-DIFFPNOSSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIKey: DQQZOHGQJHCLJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.4, ALogP 4.83, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)C2C(=O)N3c4ccccc4Sc4cccc2c43)sn1
InChIKey: UHRFTXHCMBIHRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.47, ALogP 4.32, HBA 5, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): O=C(Nc1nccs1)C1C(=O)N2c3ccccc3Oc3cccc1c32
InChIKey: CVSIFFANCIQNKO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.37, ALogP 3.65, HBA 5, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIKey: OPNFZNUANLMKDV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.42, ALogP 4.55, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2cccc(Cl)c2)[C@H](C(=O)O)C1
InChIKey: GSXJXZQDSDWZRF-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 543.11, ALogP 6.47, HBA 3, HBD 1, PSA 84.4, QED 0.33
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CC#CCCCC(=O)O)CCC1
InChIKey: LMDWTEGDIUBQOZ-PMHJYTGQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.52, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIKey: CLDDZHIEZFRINB-IARZGTGTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 663.77, ALogP 3.14, HBA 9, HBD 4, PSA 187.92, QED 0.13
Compound (SMILES): CN(CCCC(=O)c1ccc(F)cc1)CCOc1cccc2c1CC(=O)N2
InChIKey: IOVXZPKVVVPHDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 370.42, ALogP 3.29, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CNCCOc1cccc2c1CC(=O)N2
InChIKey: STMJSLDMROVPBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 206.25, ALogP 0.78, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): CN(CCC(Cc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: RVOQGLZINVFNQK-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP 4.44, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): CC(C)Oc1c(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)cc2cc3ccccc3cc12
InChIKey: QLMACMJQQTUPJF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.49, ALogP 5.04, HBA 4, HBD 5, PSA 120.46, QED 0.17
Compound (SMILES): CSCCNC(=O)C1C(=O)N2c3ccccc3CCc3cccc1c32
InChIKey: UKJQNVZYVCJTLI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.46, ALogP 3.03, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC1CCCCC1
InChIKey: NHOMFJIJYDQJSG-YPKYBTACSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 703.84, ALogP 3.72, HBA 9, HBD 4, PSA 187.92, QED 0.13
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: URJKRCBBKTXOHS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 252.28, ALogP 2.22, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): CC(C)Oc1c(O)c(C(=O)Nc2ccc(N=C(N)N)nc2)cc2cc3ccccc3cc12
InChIKey: MENLBUIMKCRBIQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.48, ALogP 4.04, HBA 5, HBD 4, PSA 135.85, QED 0.21
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)nc43)ccc21
InChIKey: FGQBLCYSBHFGFH-ZHACJKMWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.5, ALogP 5.59, HBA 3, HBD 1, PSA 63.33, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1C(=O)N2c3ccccc3CCc3cccc1c32
InChIKey: GVIHCQGAPIJNIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.39, ALogP 4.46, HBA 2, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): Cc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: IOYHUMXQADXBLL-MDZDMXLPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.54, ALogP 6.5, HBA 2, HBD 1, PSA 50.44, QED 0.61
Compound (SMILES): O=C(Nc1c(F)cccc1F)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIKey: YMBFUBRDERUMNM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.4, ALogP 4.83, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCCOc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: CWCPUIFVSMQHCH-ZHACJKMWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 436.59, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.5
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QLEHEZFFHZSERE-HRCADAONSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.46, ALogP -0.69, HBA 5, HBD 6, PSA 183.48, QED 0.28