lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4o3)CC2)cc1
InChIKey: OETFULLTUNJRQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 359.26, ALogP 5.42, HBA 3, HBD 0, PSA 29.27, QED 0.62
Compound (SMILES): Clc1ccc2sc(C3=CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: ZDICBICTFYTIFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C
InChIKey: ZILOOGIOHVCEKS-ZLBDCPSSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 6.012 nM (pChEMBL 8.220000267028809)
Descriptors: MW 604.75, ALogP 2.76, HBA 6, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CCNC(=O)N(CC(C)C)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: CJCIXXWUTZAVFY-JWDFLIAJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 330.37 nM (pChEMBL 6.480000019073486)
Descriptors: MW 555.68, ALogP 1.93, HBA 6, HBD 5, PSA 163.09, QED 0.23
Compound (SMILES): CCCCNC(=O)N(CC(C)C)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: XNLZVXPTFMKQCK-TXIPYEPDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 941.89 nM (pChEMBL 6.03000020980835)
Descriptors: MW 583.73, ALogP 2.71, HBA 6, HBD 5, PSA 163.09, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1
InChIKey: PCSKPZLQCNGMCY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.64, ALogP 5.73, HBA 6, HBD 2, PSA 108.83, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)cc1
InChIKey: RMZUAMXVNUZHBB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 571.58, ALogP 5.6, HBA 6, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): COc1ccc2c(c1)C1CCCN(Cc3ccccc3)C1CC2
InChIKey: NSGMNJDNHSTYBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 307.44, ALogP 4.39, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCCN1CCCC2c3cc(OC)ccc3CCC21
InChIKey: KGSDZOIPSQXEKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 273.42, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC(C)(C)[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UDIQZIJXCIABQJ-JHLIUKOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity in competition with [3H]- DPDPE in Opioid receptor delta 1 binding to rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1076.31
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: YCKRBYBOMGAOET-DEOSSOPVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: YCKRBYBOMGAOET-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c(-c3ccncn3)[nH]2)cc1
InChIKey: HBJKNJVTHNFOON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.35, ALogP 4.2, HBA 3, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): Fc1ccc(-c2[nH]c(C3CCCNC3)nc2-c2ccncc2)cc1
InChIKey: KLRATASOGXHMKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.39, ALogP 3.74, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CC(C)(O)CCC(C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: YEQJVHQCUDMXFG-ZONZVIQZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 482.56, ALogP 2.51, HBA 6, HBD 4, PSA 138.43, QED 0.33
Compound (SMILES): Cc1ccc(CC2(O)CCN(C[C@H](O)Cc3ccc(O)cc3)CC2)cc1
InChIKey: MAQRRFANFOCRSD-OAQYLSRUSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Evaluated for in vitro inhibition of recombinant rat NR1C/2A receptor expressed in xenopus oocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.48, ALogP 2.67, HBA 4, HBD 3, PSA 63.93, QED 0.75
Compound (SMILES): CCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1
InChIKey: HCBSSGQSRQHLQJ-VLGSPTGOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of human acetylcholinesterase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.44, ALogP 2.87, HBA 7, HBD 1, PSA 74.75, QED 0.35
Compound (SMILES): CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: RANJJVIMTOIWIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity towards rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 657.78, ALogP 7.85, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CC(C)C(O)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: KTTXFRUQMNBZIF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.52, ALogP 5.77, HBA 4, HBD 1, PSA 42.35, QED 0.46
Compound (SMILES): COc1cc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc(OC)c1OC
InChIKey: ZVZCHVBOZRWHPS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 632.71, ALogP 3.21, HBA 10, HBD 2, PSA 130.11, QED 0.29
Compound (SMILES): Oc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: PAXXIJHKIXSMOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition bRaf kinase activity
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 313.36, ALogP 4.51, HBA 3, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): CCNC(=O)C(CCC(C)(C)F)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1
InChIKey: PBPMLIIPFHUURI-WAXYSGSMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 494.61, ALogP 4, HBA 5, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): CCCCN1CCCC2c3cccc(O)c3CCC21
InChIKey: GUKMJWHYSGRDJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)(O)CCC(C[C@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: OWGNQDUVAHTJBE-ZONZVIQZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 482.56, ALogP 2.51, HBA 6, HBD 4, PSA 138.43, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1
InChIKey: CCJMGYBFMJJAIY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 558.64, ALogP 2.89, HBA 8, HBD 3, PSA 122.65, QED 0.34
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1OC
InChIKey: AVHKKQNVOUECLU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 602.69, ALogP 3.2, HBA 9, HBD 2, PSA 120.88, QED 0.32
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1
InChIKey: UQMPYAUGLXZWSM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 587.63, ALogP 3.1, HBA 9, HBD 2, PSA 145.56, QED 0.21
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)NC[C@H](O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: IQRXOCGLSGCNLE-VWLOTQADSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 1650 nM (pChEMBL 5.7829999923706055)
Descriptors: MW 556.66, ALogP 3.5, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): Oc1cccc2c1CCC1C2CCCN1CCc1ccccc1
InChIKey: BVSDTPWJTLBRCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 307.44, ALogP 4.13, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCN1CCCC2c3cc(O)ccc3CCC21
InChIKey: SVIIYVRLTJRIIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration inhibiting specific binding of [3H]haloperidol to Dopamine receptor D2 from rat striatal brain.
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): O=C1NC(=S)S/C1=C\CCc1ccccc1
InChIKey: MQGDNCQQZIVEPY-NTMALXAHSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacter coli
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 249.36, ALogP 2.65, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: OXLXJCDNQPPJOQ-HOTGVXAUSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Compound was evaluated for its ability to inhibit Folyl-poly-gamma-glutamyl synthetase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 620.52, ALogP 0.31, HBA 13, HBD 7, PSA 294.37, QED 0.11
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCP(=O)(O)OC(CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: OXLXJCDNQPPJOQ-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Compound was evaluated for its ability to inhibit Folyl-poly-gamma-glutamyl synthetase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 620.52, ALogP 0.31, HBA 13, HBD 7, PSA 294.37, QED 0.11
Compound (SMILES): C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1
InChIKey: ZLQKJFNLHHGAQF-IBGZPJMESA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human c-Raf kinase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 505.59, ALogP 6.81, HBA 5, HBD 2, PSA 54.77, QED 0.3
Compound (SMILES): Oc1cccc([C@H]2CCCN(CCc3ccccc3)C2)c1
InChIKey: HGPMWSZMWSQMKY-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 281.4, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCC[n+]1cccc2c1CCC1CCCC(O)C21
InChIKey: JPZCKUFDKXCMRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: JCSREICEMHWFAY-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Human Dopamine receptor D2L affinities to determine agonist activity, using [3H]spip as radioligand
Measurement: Ki = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIKey: ZSWNXMHSWWRAMR-JZWVFAODSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.56, ALogP 3.35, HBA 5, HBD 3, PSA 118.2, QED 0.4
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])cc1
InChIKey: GRHQEUZTGAMGES-BNHHILBFSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q6W9J1
Assay: Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacter coli
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.64, HBA 5, HBD 1, PSA 72.24, QED 0.4
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-2-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: LQTJOPPTSIYEES-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 585.71, ALogP 3.25, HBA 8, HBD 2, PSA 105.66, QED 0.35
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
InChIKey: QICPQLFMWYQJGX-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 506.58, ALogP 6.2, HBA 6, HBD 2, PSA 67.66, QED 0.33
Compound (SMILES): NC(=O)C(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C1(O)CCCCC1
InChIKey: KFTPAHYDNCYGGH-SMBZHLNDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of CCL3 induced chemotaxis in human T lymphocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.58, ALogP 2.52, HBA 6, HBD 4, PSA 138.43, QED 0.37
Compound (SMILES): [O-][S+]1c2cc(O)ccc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: QFAOUVIEXOWBQC-LLTRGDNRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human recombinant Estrogen receptor beta was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.6, ALogP 4.95, HBA 6, HBD 2, PSA 85.22, QED 0.49
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnn(C)n4)nn23)no1
InChIKey: JNJUWXAKLRKXII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(C)(C)C)cc2)C3=O)CC1
InChIKey: REFOHXNLQXATAB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 598.74, ALogP 4.48, HBA 7, HBD 2, PSA 102.42, QED 0.35
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: RHILFWFBQHFQIB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 546.6, ALogP 2.94, HBA 7, HBD 2, PSA 102.42, QED 0.4
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: PJFKNTBUDOJUIM-KCRUJQDRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability of compound to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the rat Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 954.98, ALogP 7.3, HBA 14, HBD 1, PSA 179.91, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: AINJYWXKBKRQSX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.48, ALogP 2.91, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1
InChIKey: LCGYUHWSQNIRBE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 302.38, ALogP 4.38, HBA 2, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cnc(C#N)o3)cc21
InChIKey: HEYYSXBBJGLHEP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.26, ALogP 3.01, HBA 5, HBD 1, PSA 88.15, QED 0.86
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIKey: BGAWWRLMFNCAKP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 284.34, ALogP 4.08, HBA 4, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): N=CC(O)C(O)C(O)C(=N)CO
InChIKey: RIWZTNVZBPWVSW-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-L-fucosidase from bovine epididymis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 176.17, ALogP -2.27, HBA 6, HBD 6, PSA 128.62, QED 0.26
Compound (SMILES): Oc1ccc([C@@H]2Sc3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YFBBUNQHPDYKHQ-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)S[C@@H](c1ccccc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: WGDOPZQMRJSAPD-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human recombinant Estrogen receptor beta was determined
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 447.6, ALogP 6.22, HBA 5, HBD 1, PSA 41.93, QED 0.49
Compound (SMILES): OC1CCCC2c3ccc[n+](CCc4ccccc4)c3CCC12
InChIKey: BPKKHYFGTSUNIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 308.44, ALogP 3.41, HBA 1, HBD 1, PSA 24.11, QED 0.86
Compound (SMILES): CCCC[n+]1cccc2c1CCC1C(O)CCCC21
InChIKey: AMVOCAFZNUMROI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 260.4, ALogP 2.97, HBA 1, HBD 1, PSA 24.11, QED 0.83
Compound (SMILES): CC[n+]1cccc2c1CCC1C(O)CCCC21
InChIKey: VLNXDCRXDURMEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 232.35, ALogP 2.18, HBA 1, HBD 1, PSA 24.11, QED 0.74
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc([N+](=O)[O-])[nH]3)cc21
InChIKey: SSSVZQDFTSCDPK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 287.28, ALogP 3.39, HBA 4, HBD 2, PSA 97.26, QED 0.65
Compound (SMILES): COc1cc2c(cn1)C1NCCC1CC2
InChIKey: PXBSPNGMNRTLCH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Compound was evaluated for its agonist activity against activated human recombinant Nicotinic acetylcholine receptor alpha4-beta4 in Xenopus Oocytes
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 204.27, ALogP 1.69, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1S
InChIKey: FFQHZVCTOADGQE-FQJSGBEDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity against alpha-L-fucosidase from bovine epididymis
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 180.22, ALogP -1.26, HBA 5, HBD 4, PSA 69.92, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@H](c2c[nH]c4ccc(O)cc24)C3)CC1
InChIKey: DKMPNHJOVOVCMF-VSHVGKGISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor was determined
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 552.55, ALogP 7.28, HBA 3, HBD 3, PSA 68.36, QED 0.28
Compound (SMILES): CC(C)C[C@H](/N=C(\S)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: PBGWAVOGQYCEPE-UDYGKFQRSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory activity against Leucine aminopeptidase
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 324.45, ALogP 1.74, HBA 4, HBD 4, PSA 95.91, QED 0.33
Compound (SMILES): CC(C)CCNC(=O)[C@H](S)[C@@H](N)Cc1ccccc1
InChIKey: RCNIJPUWEALHAZ-UONOGXRCSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory activity against Leucine aminopeptidase
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 280.44, ALogP 2.02, HBA 3, HBD 3, PSA 55.12, QED 0.67
Compound (SMILES): CC(C)CCNC(=O)[C@@H](S)[C@H](N)Cc1ccccc1
InChIKey: RCNIJPUWEALHAZ-KGLIPLIRSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibitory activity against aminopeptidase B
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.44, ALogP 2.02, HBA 3, HBD 3, PSA 55.12, QED 0.67
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](CCP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: FWKKEMLVTMHUPM-RYUDHWBXSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Compound was evaluated for its ability to inhibit Folyl-poly-gamma-glutamyl synthetase
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 432.32, ALogP 0.36, HBA 7, HBD 6, PSA 213.55, QED 0.2
Compound (SMILES): COc1ccc(-n2nc(C(=O)CCCO[N+](=O)[O-])cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: KHRAUOJCUCLLJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition concentration of prostaglandin G/H synthase 2 in human blood
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.48, ALogP 3.12, HBA 9, HBD 0, PSA 130.63, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: ZOLCDBJAUYIOTD-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against cloned human beta1-AR (beta-1-adrenergic receptor) in CHO cells
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 509.63, ALogP 3.51, HBA 6, HBD 3, PSA 103.89, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c(O)nc34)CC2)cc1
InChIKey: SCWJRUNVWHPJGD-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against cloned human beta1-AR (beta-1-adrenergic receptor) in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.56, ALogP 1.46, HBA 8, HBD 4, PSA 137.01, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccccc3)cc2C(=O)NO)cc1
InChIKey: MWNWUYJAANVQLN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.58, ALogP 4.58, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc[nH]3)cc21
InChIKey: SMKZYKBPVNAOJL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 242.28, ALogP 3.48, HBA 2, HBD 2, PSA 54.12, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Gorilla gorilla
UniProt: Q9N2B7
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1B receptor from cloned gorilla membranes expressed in cultured HEK 293 cells
Measurement: Ki = 5862 nM (pChEMBL 5.230000019073486)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccc5c(c4)OCO5)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: UCBBCUZQHWJMSM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Compound was evaluated in cloned rat Gonadotropin-releasing hormone receptor assay for its ability to displace the binding of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 631.71, ALogP 6.13, HBA 9, HBD 0, PSA 83.12, QED 0.18
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1I
InChIKey: XMYFNJCFYZLWBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 332.55, ALogP 1.17, HBA 3, HBD 2, PSA 86.18, QED 0.6
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1Br
InChIKey: YJUGISJKPREUNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 285.55, ALogP 1.33, HBA 3, HBD 2, PSA 86.18, QED 0.76
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc4c(c3)OCO4)cccc12
InChIKey: KLSQLPPWRNNDEX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothelin B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.44, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl
InChIKey: DVZMRTJKNJKEGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 241.1, ALogP 1.22, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1I
InChIKey: KDXNVSMWRXCNMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 316.09, ALogP 0.66, HBA 3, HBD 2, PSA 86.18, QED 0.59
Compound (SMILES): CC(C)C[C@H](N)C(C)S
InChIKey: VVRZWDGVKQRPOJ-MLWJPKLSSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibitory activity against aminopeptidase B
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 147.29, ALogP 1.68, HBA 2, HBD 2, PSA 26.02, QED 0.58
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: ICXHSKRYFGHTBQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothelin B receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 520.56, ALogP 4.12, HBA 10, HBD 1, PSA 109.23, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: CZYVJSTWDMVAFM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.38, ALogP 3.68, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): CCn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=O)N2
InChIKey: YIRFZHWBRXPHQF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity as progesterone receptor induced alkaline phosphatase activity in T47D human breast cancer cells
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 295.34, ALogP 3.84, HBA 4, HBD 1, PSA 67.05, QED 0.91
Compound (SMILES): CCN(CC)Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c(C(=O)NO)c1
InChIKey: WRNMBFWQBKEBIX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.64, ALogP 4.36, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: KUBMCHJRDVLYFG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 267.29, ALogP 3.35, HBA 3, HBD 2, PSA 77.91, QED 0.83
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=O)N2
InChIKey: JMUPKDBUVCZLQS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 281.31, ALogP 3.36, HBA 4, HBD 1, PSA 67.05, QED 0.87
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIKey: LQKHSTBTPGBUTB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membrane Endothelin A receptor
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.54, ALogP 5.58, HBA 8, HBD 1, PSA 95.7, QED 0.32
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: ZDRROEWAOPXRJQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 657.59, ALogP 7.52, HBA 5, HBD 2, PSA 95.94, QED 0.12
Compound (SMILES): CCOc1noc2c1CNCCC2
InChIKey: JGSYDDJSPMMTRM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M2 determined by receptor selection and amplification technology (R-SAT).
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): C#CCOc1noc2c1CNCCC2
InChIKey: VBFXRCFWGDRJKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M2 determined by receptor selection and amplification technology (R-SAT).
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 192.22, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.7
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: UDLSEQDYARNKTL-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1A receptor from cloned Human membranes.
Measurement: Ki > 3356 nM (pChEMBL 5.473999977111816)
Descriptors: MW 409.53, ALogP 2.88, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2nonc2c1
InChIKey: PDDMKQWEOKOAQN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothelin B receptor
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 471.47, ALogP 5.11, HBA 8, HBD 1, PSA 108.84, QED 0.35
Compound (SMILES): Cn1cc(-c2ccc3c(c2)C(C)(C)OC(=O)N3)cc1C#N
InChIKey: CMBBFWANSALAAB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 281.32, ALogP 3.36, HBA 4, HBD 1, PSA 67.05, QED 0.87
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccc(C(=O)O)cc3)cc2)c2c(N)ncnc21
InChIKey: WTELJZVTIRTWRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (VEGFR2) at a concentration of 5 uM ATP.
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 388.43, ALogP 4.75, HBA 6, HBD 2, PSA 103.26, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Gorilla gorilla
UniProt: Q9N2B7
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1B receptor from cloned gorilla membranes expressed in cultured HEK 293 cells
Measurement: Ki = 26021 nM (pChEMBL 4.579999923706055)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+]
InChIKey: OXCMYAYHXIHQOA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(C#N)o3)cc21
InChIKey: WRAWKFUWOAFTDQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 268.27, ALogP 3.62, HBA 4, HBD 1, PSA 75.26, QED 0.86
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3c[nH]c(C#N)c3)cc21
InChIKey: QCOYBLLEVMJWCT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 3.35, HBA 3, HBD 2, PSA 77.91, QED 0.83
Compound (SMILES): Cn1ccc(C#N)c1-c1ccc2c(c1)C(C)(C)OC(=O)N2
InChIKey: CNNYVJMVCGJJGE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 281.32, ALogP 3.36, HBA 4, HBD 1, PSA 67.05, QED 0.87
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
Target: Beta-lactamase ADC-33 (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: B2ZTR6
Assay: Activity of Acinetobacter baumannii ADC-33 beta-lactamase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1
InChIKey: WKAAYYBBGYEZQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 109.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.39, ALogP 4.27, HBA 5, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
InChIKey: UKOYDIULRIOVQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 532.25, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1OC
InChIKey: HRSJXESMWJIICU-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against cloned human beta1-AR (beta-1-adrenergic receptor) in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.65, ALogP 3.52, HBA 7, HBD 3, PSA 113.12, QED 0.28
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(F)cc2O1
InChIKey: NXPSMJPWTZNUFO-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was tested in vitro for its inhibitory activity against human placental aldose reductase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 258.22, ALogP 1.8, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): CC(C)Oc1noc2c1CNCCC2
InChIKey: XTTVTDWUFDGHOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M3 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 196.25, ALogP 1.5, HBA 4, HBD 1, PSA 47.29, QED 0.78
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(NC[C@H](O)c3ccc(O)cc3)C2)cc1
InChIKey: RTZATHWISXFFBI-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against cloned human beta1-AR (beta-1-adrenergic receptor) in CHO cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.53, ALogP 2.27, HBA 6, HBD 3, PSA 99.1, QED 0.51
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)NCCCN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: CSXUKDQJFRHATO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 540.66, ALogP 4.52, HBA 6, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c(F)cc2O1
InChIKey: ZLYVESBCLMPTQI-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Compound was tested in vitro for its inhibitory activity against human placental aldose reductase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 274.68, ALogP 2.31, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: SGVBRIHFEULKBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.35, ALogP 4.19, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: XFOUSEPBBUXFFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 480.44, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cccc(C#N)c3)cc21
InChIKey: HVXMMYUSBANZAI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an alkaline phosphatase assay in the T47D human breast carcinoma cell line
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 278.31, ALogP 4.02, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(Cc3cccnc3)c3c(C)cccc3C(=O)NO)cc2)cc1
InChIKey: WMBVCTBFQRRSBU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 503.58, ALogP 4.58, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): CN(c1ccccc1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: ZAMIBNJCPAMMPI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 399.43, ALogP 2.82, HBA 6, HBD 2, PSA 108.83, QED 0.49
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: FJRQWHSKVHCEKG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 581.49, ALogP 5.95, HBA 5, HBD 2, PSA 95.94, QED 0.2
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
InChIKey: LIOYKDHOQLNTTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 480.44, ALogP 5.43, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCCCC1)C(=O)N2
InChIKey: WMIPEGGWIZEEMY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 305.38, ALogP 3.72, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: WPLCSVMMEFEPPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 480.44, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.37